(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(4-aminophenyl)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1,16-bis(oxidanylidene)hexadecan-8-yl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(4-aminophenyl)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1,16-bis(oxidanylidene)hexadecan-8-yl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[(1S)-1-[[(1S,2R)-1-[[(1S)-2-amino-1-[(4-aminophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-9-oxo-1-(7-oxoheptyl)nonyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-1,4-dioxobutyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[(1S)-1-[[(1S,2R)-1-[[(1S)-2-amino-1-(4-aminobenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-(methylthio)propyl]amino]-9-keto-1-(7-ketoheptyl)nonyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propionic acid Formula: C49H76N8O9S MolecularWeight: 953.24094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)N)C(=O)N)NC(=O)C(CCSC)NC(=O)CCCCCCCC(CCCCCCC=O)NC(CC(=O)N)C(=O)NC(CC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)CCCCCCCC(CCCCCCC=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C49H76N8O9S/c1-4-33(2)44(48(64)55-39(45(52)61)30-35-23-25-36(50)26-24-35)57-46(62)38(27-29-67-3)54-43(60)22-16-9-5-7-14-20-37(21-15-8-6-10-17-28-58)53-40(32-42(51)59)47(63)56-41(49(65)66)31-34-18-12-11-13-19-34/h11-13,18-19,23-26,28,33,37-41,44,53H,4-10,14-17,20-22,27,29-32,50H2,1-3H3,(H2,51,59)(H2,52,61)(H,54,60)(H,55,64)(H,56,63)(H,57,62)(H,65,66)/t33-,37?,38+,39+,40+,41+,44+/m1/s1