ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate

C31H28ClN5O6 — CID 59401977

About ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate

ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate (PubChem CID 59401977) has the molecular formula C31H28ClN5O6 and a molecular weight of 602.05 g/mol. Its IUPAC name is ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate
• PubChem CID: 59401977
• Molecular Formula: C31H28ClN5O6
• Molecular Weight: 602.05 g/mol
• Exact Mass: 601.17
• IUPAC Name: ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(Cl)cc2/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2)nn1
• InChI: InChI=1S/C31H28ClN5O6/c1-3-43-31(41)26-19-37(36-35-26)27-15-12-23(32)18-22(27)11-16-28(38)34-25(17-20-7-5-4-6-8-20)29(39)33-24-13-9-21(10-14-24)30(40)42-2/h4-16,18-19,25H,3,17H2,1-2H3,(H,33,39)(H,34,38)/b16-11+/t25-/m0/s1
• InChIKey: XGBBAQRODOGESM-CVYRBCPQSA-N
• XLogP: 4.26
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate?

The IUPAC name of ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate (CID 59401977) is ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate?

The canonical SMILES for ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)cc2/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2)nn1.

What is the InChIKey of ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate?

The InChIKey is XGBBAQRODOGESM-CVYRBCPQSA-N. The full InChI is InChI=1S/C31H28ClN5O6/c1-3-43-31(41)26-19-37(36-35-26)27-15-12-23(32)18-22(27)11-16-28(38)34-25(17-20-7-5-4-6-8-20)29(39)33-24-13-9-21(10-14-24)30(40)42-2/h4-16,18-19,25H,3,17H2,1-2H3,(H,33,39)(H,34,38)/b16-11+/t25-/m0/s1.

What are the key properties of ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate?

ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate has a molecular weight of 602.05 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-chloro-2-[(E)-3-[[(2S)-1-(4-methoxycarbonylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 59401977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).