(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-guanidino-valeric acid Formula: C50H82N18O15S MolecularWeight: 1207.36268

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CS)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C50H82N18O15S/c1-25(40(73)66-36(23-70)47(80)61-30(12-5-7-17-52)42(75)63-32(49(82)83)13-8-18-58-50(56)57)60-46(79)35(22-69)67-43(76)31(14-15-38(54)71)62-48(81)37(24-84)68-44(77)33(19-26-21-59-29-11-3-2-9-27(26)29)65-45(78)34(20-39(55)72)64-41(74)28(53)10-4-6-16-51/h2-3,9,11,21,25,28,30-37,59,69-70,84H,4-8,10,12-20,22-24,51-53H2,1H3,(H2,54,71)(H2,55,72)(H,60,79)(H,61,80)(H,62,81)(H,63,75)(H,64,74)(H,65,78)(H,66,73)(H,67,76)(H,68,77)(H,82,83)(H4,56,57,58)/t25-,28-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1