(2S)-1-[(2S)-2-acetamido-3-[[(E,4S)-4-[[(2R)-2-[[(2R,3S)-3-azanyl-2-oxidanyl-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-[4-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]pent-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-acetamido-3-[[(E,4S)-4-[[(2R)-2-[[(2R,3S)-3-azanyl-2-oxidanyl-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-[4-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]pent-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-acetamido-3-[[(E,4S)-4-[[(2R)-2-[[(2R,3S)-3-amino-6-(benzyloxycarbonylamino)-2-hydroxy-hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]pent-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-acetamido-3-[[(E,4S)-4-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-1-oxo-6-(phenylmethoxycarbonylamino)hexyl]amino]-1-oxo-3-phenylpropyl]amino]-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-oxopent-2-enyl]amino]-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-acetamido-3-[[(E,4S)-4-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]pent-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-acetamido-3-[[(E,4S)-4-[[(2R)-2-[[(2R,3S)-3-amino-6-(benzyloxycarbonylamino)-2-hydroxy-hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-[4-(2,6-dichlorobenzyl)oxyphenyl]pent-2-enoyl]amino]propanoyl]proline Formula: C51H59Cl2N7O11 MolecularWeight: 1016.96046

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CNC(=O)C=CC(CC1=CC=C(C=C1)OCC2=C(C=CC=C2Cl)Cl)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(CCCNC(=O)OCC4=CC=CC=C4)N)O)C(=O)N5CCCC5C(=O)O

Isomeric SMILES

CC(=O)N[C@@H](CNC(=O)/C=C/[C@H](CC1=CC=C(C=C1)OCC2=C(C=CC=C2Cl)Cl)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@H]([C@H](CCCNC(=O)OCC4=CC=CC=C4)N)O)C(=O)N5CCC[C@H]5C(=O)O

InChI

InChI=1S/C51H59Cl2N7O11/c1-32(61)57-43(49(66)60-26-10-18-44(60)50(67)68)29-56-45(62)24-21-36(27-34-19-22-37(23-20-34)70-31-38-39(52)15-8-16-40(38)53)58-47(64)42(28-33-11-4-2-5-12-33)59-48(65)46(63)41(54)17-9-25-55-51(69)71-30-35-13-6-3-7-14-35/h2-8,11-16,19-24,36,41-44,46,63H,9-10,17-18,25-31,54H2,1H3,(H,55,69)(H,56,62)(H,57,61)(H,58,64)(H,59,65)(H,67,68)/b24-21+/t36-,41+,42-,43+,44+,46-/m1/s1