2-[(3S,6R,11R,14S)-11-aminocarbonyl-6-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-2,5,13-tris(oxidanylidene)-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecan-3-yl]ethanoic acid

Systemtic Name: 2-[(3S,6R,11R,14S)-11-aminocarbonyl-6-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-2,5,13-tris(oxidanylidene)-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecan-3-yl]ethanoic acid Openeye Name: 2-[(3S,6R,11R,14S)-6-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-11-carbamoyl-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecan-3-yl]acetic acid CAS Name: 2-[(3S,6R,11R,14S)-6-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-11-carbamoyl-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecan-3-yl]acetic acid IUPAC Name: 2-[(3S,6R,11R,14S)-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-11-carbamoyl-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecan-3-yl]acetic acid Traditional Name: 2-[(3S,6R,11R,14S)-6-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-11-carbamoyl-2,5,13-triketo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecan-3-yl]acetic acid Formula: C21H35N9O7S2 MolecularWeight: 589.6887

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2C(=O)NC(CSSCC(C(=O)NC(C(=O)N2C1)CC(=O)O)NC(=O)C(CCCN=C(N)N)N)C(=O)N

Isomeric SMILES

C1C[C@H]2C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2C1)CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N

InChI

InChI=1S/C21H35N9O7S2/c22-10(3-1-5-26-21(24)25)17(34)29-13-9-39-38-8-12(16(23)33)28-19(36)14-4-2-6-30(14)20(37)11(7-15(31)32)27-18(13)35/h10-14H,1-9,22H2,(H2,23,33)(H,27,35)(H,28,36)(H,29,34)(H,31,32)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1