(3S)-3-[[(2S)-2-[[(1R,3S,6R)-6-benzamido-5-oxidanylidene-1-(phenylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-oxidanylidene-4-[(phenylmethyl)amino]butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(1R,3S,6R)-6-benzamido-5-oxidanylidene-1-(phenylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-oxidanylidene-4-[(phenylmethyl)amino]butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(1R,3S,6R)-6-benzamido-1-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-guanidino-pentanoyl]amino]-4-(benzylamino)-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[[(1R,3S,6R)-6-benzamido-5-oxo-1-(phenylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-oxo-4-[(phenylmethyl)amino]butanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(1R,3S,6R)-6-benzamido-1-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(benzylamino)-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(1R,3S,6R)-6-benzamido-1-benzyl-5-keto-indolizidine-3-carbonyl]amino]-5-guanidino-pentanoyl]amino]-4-(benzylamino)-4-keto-butyric acid Formula: C40H48N8O7 MolecularWeight: 752.85852

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(=O)N2C1C(CC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC3=CC=CC=C3)CC4=CC=CC=C4)NC(=O)C5=CC=CC=C5

Isomeric SMILES

C1CC2[C@@H](C[C@H](N2C(=O)[C@@H]1NC(=O)C3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C40H48N8O7/c41-40(42)43-20-10-17-29(37(53)47-31(23-34(49)50)36(52)44-24-26-13-6-2-7-14-26)45-38(54)33-22-28(21-25-11-4-1-5-12-25)32-19-18-30(39(55)48(32)33)46-35(51)27-15-8-3-9-16-27/h1-9,11-16,28-33H,10,17-24H2,(H,44,52)(H,45,54)(H,46,51)(H,47,53)(H,49,50)(H4,41,42,43)/t28-,29+,30-,31+,32?,33+/m1/s1