(2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-3-sulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-3-sulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-3-sulfanyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-mercapto-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-N-ethyl-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide Formula: C44H79N13O11S MolecularWeight: 998.24356

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC)NC(=O)C(CO)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)(C)S)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C

InChI

InChI=1S/C44H79N13O11S/c1-11-16-27(36(62)54-34(25(6)12-2)40(66)51-28(17-14-19-48-43(45)46)42(68)57-20-15-18-30(57)38(64)47-13-3)50-37(63)29(23-58)52-41(67)35(44(8,9)69)55-39(65)33(24(4)5)53-31(60)21-49-32(61)22-56(10)26(7)59/h24-25,27-30,33-35,58,69H,11-23H2,1-10H3,(H,47,64)(H,49,61)(H,50,63)(H,51,66)(H,52,67)(H,53,60)(H,54,62)(H,55,65)(H4,45,46,48)/t25-,27-,28-,29-,30-,33-,34-,35-/m0/s1