(4S)-4-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxid

Systemtic Name: (4S)-4-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxid Openeye Name: (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-1-methyl-ethyl]amino]-5-keto-valeric acid Formula: C51H85N17O14S MolecularWeight: 1192.3911

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C51H85N17O14S/c1-26(2)24-36(48(80)65-32(15-11-22-59-51(56)57)46(78)68-37(49(81)82)25-30-12-8-7-9-13-30)67-42(74)28(4)60-40(72)27(3)61-45(77)35(20-23-83-6)63-41(73)29(5)62-44(76)34(17-19-39(70)71)66-47(79)33(16-18-38(53)69)64-43(75)31(52)14-10-21-58-50(54)55/h7-9,12-13,26-29,31-37H,10-11,14-25,52H2,1-6H3,(H2,53,69)(H,60,72)(H,61,77)(H,62,76)(H,63,73)(H,64,75)(H,65,80)(H,66,79)(H,67,74)(H,68,78)(H,70,71)(H,81,82)(H4,54,55,58)(H4,56,57,59)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-/m0/s1