(3S,6R,11R,14S)-6-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(carboxymethyl)-2,5,13-tris(oxidanylidene)-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid

Systemtic Name: (3S,6R,11R,14S)-6-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(carboxymethyl)-2,5,13-tris(oxidanylidene)-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid Openeye Name: (3S,6R,11R,14S)-6-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(carboxymethyl)-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid CAS Name: (3S,6R,11R,14S)-6-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(carboxymethyl)-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid IUPAC Name: (3S,6R,11R,14S)-6-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(carboxymethyl)-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid Traditional Name: (3S,6R,11R,14S)-6-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(carboxymethyl)-2,5,13-triketo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid Formula: C27H45N9O9S2 MolecularWeight: 703.8311

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC1CSSCC(NC(=O)C2CCCN2C(=O)C(NC1=O)CC(=O)O)C(=O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CC(=O)O)C(=O)O)N

InChI

InChI=1S/C27H45N9O9S2/c1-13(2)9-14(28)21(39)32-15(5-3-7-31-27(29)30)22(40)34-17-11-46-47-12-18(26(44)45)35-24(42)19-6-4-8-36(19)25(43)16(10-20(37)38)33-23(17)41/h13-19H,3-12,28H2,1-2H3,(H,32,39)(H,33,41)(H,34,40)(H,35,42)(H,37,38)(H,44,45)(H4,29,30,31)/t14-,15-,16-,17-,18-,19-/m0/s1