(2S)-2-[[(2S)-4-[3-[[(3R)-3-azanyl-4-[[(2S)-1-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]-3-oxidanylidene-propoxy]-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-4-[3-[[(3R)-3-azanyl-4-[[(2S)-1-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]-3-oxidanylidene-propoxy]-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-4-[3-[[(3R)-3-amino-4-[[(1S)-2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butyl]amino]-3-oxo-propoxy]-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-4-[3-[[(3R)-3-amino-4-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropoxy]-2-[[(2S)-2-[[(2S)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-4-[3-[[(3R)-3-amino-4-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropoxy]-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-4-[3-[[(3R)-3-amino-4-[[(1S)-2-[[2-[(2-amino-2-keto-ethyl)amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-4-keto-butyl]amino]-3-keto-propoxy]-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-valeric acid Formula: C49H70N10O14 MolecularWeight: 1023.1387

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CC(=O)OCCC(=O)NCCC(C(=O)NC(C)C(=O)NCC(=O)NCC(=O)N)N)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

Isomeric SMILES

C[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(=O)[C@@H](CCNC(=O)CCOC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)N

InChI

InChI=1S/C49H70N10O14/c1-25(2)20-36(48(69)70)57-45(66)35(21-40(63)72-19-17-38(61)52-18-16-34(50)44(65)55-28(7)43(64)54-23-39(62)53-22-37(51)60)56-46(67)41(26(3)4)58-47(68)42(27(5)6)59-49(71)73-24-33-31-14-10-8-12-29(31)30-13-9-11-15-32(30)33/h8-15,25-28,33-36,41-42H,16-24,50H2,1-7H3,(H2,51,60)(H,52,61)(H,53,62)(H,54,64)(H,55,65)(H,56,67)(H,57,66)(H,58,68)(H,59,71)(H,69,70)/t28-,34+,35-,36-,41-,42-/m0/s1