(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propionic acid Formula: C51H77N13O12 MolecularWeight: 1064.23698

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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)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N

InChI

InChI=1S/C51H77N13O12/c1-28(2)22-35(46(71)58-34(18-12-20-56-51(54)55)44(69)63-39(50(75)76)25-32-16-10-7-11-17-32)61-48(73)40-19-13-21-64(40)49(74)38(23-29(3)4)62-47(72)37(26-41(53)66)59-42(67)30(5)57-45(70)36(60-43(68)33(52)27-65)24-31-14-8-6-9-15-31/h6-11,14-17,28-30,33-40,65H,12-13,18-27,52H2,1-5H3,(H2,53,66)(H,57,70)(H,58,71)(H,59,67)(H,60,68)(H,61,73)(H,62,72)(H,63,69)(H,75,76)(H4,54,55,56)/t30-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1