methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate

C33H30Cl2N10O4 — CID 66939050

About methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 66939050) has the molecular formula C33H30Cl2N10O4 and a molecular weight of 701.58 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 66939050
• Molecular Formula: C33H30Cl2N10O4
• Molecular Weight: 701.58 g/mol
• Exact Mass: 700.18
• IUPAC Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C33H30Cl2N10O4/c1-49-33(48)38-24-8-4-21(5-9-24)30-31(35)41-32(40-30)25(18-29(47)44-16-2-3-26(44)20-12-14-36-15-13-20)39-28(46)11-6-22-17-23(34)7-10-27(22)45-19-37-42-43-45/h4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,38,48)(H,39,46)(H,40,41)/t25-,26?/m0/s1
• InChIKey: BPWBSPMFLAPLJV-PMCHYTPCSA-N
• XLogP: 5.56
• TPSA: 172.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 66939050) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is BPWBSPMFLAPLJV-PMCHYTPCSA-N. The full InChI is InChI=1S/C33H30Cl2N10O4/c1-49-33(48)38-24-8-4-21(5-9-24)30-31(35)41-32(40-30)25(18-29(47)44-16-2-3-26(44)20-12-14-36-15-13-20)39-28(46)11-6-22-17-23(34)7-10-27(22)45-19-37-42-43-45/h4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,38,48)(H,39,46)(H,40,41)/t25-,26?/m0/s1.

What are the key properties of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate?

methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 701.58 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 66939050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).