(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butyric acid Formula: C50H87N17O14 MolecularWeight: 1150.33128

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C50H87N17O14/c1-25(2)22-34(63-40(72)30(52)10-8-20-58-49(54)55)44(76)61-31(11-6-7-19-51)41(73)60-32(12-9-21-59-50(56)57)42(74)64-35(23-28-13-15-29(70)16-14-28)45(77)65-36(24-68)46(78)67-39(27(5)69)47(79)62-33(17-18-37(53)71)43(75)66-38(26(3)4)48(80)81/h13-16,25-27,30-36,38-39,68-70H,6-12,17-24,51-52H2,1-5H3,(H2,53,71)(H,60,73)(H,61,76)(H,62,79)(H,63,72)(H,64,74)(H,65,77)(H,66,75)(H,67,78)(H,80,81)(H4,54,55,58)(H4,56,57,59)/t27-,30+,31+,32+,33+,34+,35+,36+,38+,39+/m1/s1