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

C29H24Cl2N8O3 — CID 66939135

About methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-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]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 66939135) has the molecular formula C29H24Cl2N8O3 and a molecular weight of 603.47 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]-2-phenylethyl]-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]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 66939135
• Molecular Formula: C29H24Cl2N8O3
• Molecular Weight: 603.47 g/mol
• Exact Mass: 602.13
• IUPAC Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1
• InChIKey: GLCBWRQIUCCILC-QHCPKHFHSA-N
• XLogP: 5.65
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.47
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-2-phenylethyl]-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]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 66939135) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-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]-2-phenylethyl]-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]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)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]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is GLCBWRQIUCCILC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/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]-2-phenylethyl]-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]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 603.47 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 66939135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).