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

C31H26ClN7O3 — CID 66938789

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

methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate (PubChem CID 66938789) has the molecular formula C31H26ClN7O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
• PubChem CID: 66938789
• Molecular Formula: C31H26ClN7O3
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.18
• IUPAC Name: methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)c2)cc1
• InChI: InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/t28-/m0/s1
• InChIKey: ZBUQQUJRHVSUJI-NDEPHWFRSA-N
• XLogP: 5.67
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
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-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate (CID 66938789) is methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate is COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)c2)cc1.

What is the InChIKey of methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?

The InChIKey is ZBUQQUJRHVSUJI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/t28-/m0/s1.

What are the key properties of methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?

methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate has a molecular weight of 580.05 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 66938789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).