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

C28H26Cl2N10O3 — CID 66938915

About methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(1,5-dimethylpyrazol-3-yl)ethyl]-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-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 66938915) has the molecular formula C28H26Cl2N10O3 and a molecular weight of 621.49 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-(1,5-dimethylpyrazol-3-yl)ethyl]-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-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 66938915
• Molecular Formula: C28H26Cl2N10O3
• Molecular Weight: 621.49 g/mol
• Exact Mass: 620.16
• IUPAC Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](Cc3cc(C)n(C)n3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C28H26Cl2N10O3/c1-16-12-21(36-39(16)2)14-22(27-34-25(26(30)35-27)17-4-8-20(9-5-17)32-28(42)43-3)33-24(41)11-6-18-13-19(29)7-10-23(18)40-15-31-37-38-40/h4-13,15,22H,14H2,1-3H3,(H,32,42)(H,33,41)(H,34,35)/t22-/m0/s1
• InChIKey: HTUVLZAWUZZDTQ-QFIPXVFZSA-N
• XLogP: 4.69
• TPSA: 157.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.49
LogP ≤ 5	4.69
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]-2-(1,5-dimethylpyrazol-3-yl)ethyl]-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-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 66938915) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(1,5-dimethylpyrazol-3-yl)ethyl]-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-(1,5-dimethylpyrazol-3-yl)ethyl]-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-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cc(C)n(C)n3)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-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is HTUVLZAWUZZDTQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26Cl2N10O3/c1-16-12-21(36-39(16)2)14-22(27-34-25(26(30)35-27)17-4-8-20(9-5-17)32-28(42)43-3)33-24(41)11-6-18-13-19(29)7-10-23(18)40-15-31-37-38-40/h4-13,15,22H,14H2,1-3H3,(H,32,42)(H,33,41)(H,34,35)/t22-/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-(1,5-dimethylpyrazol-3-yl)ethyl]-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-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 621.49 g/mol, XLogP of 4.69, 9 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]-2-(1,5-dimethylpyrazol-3-yl)ethyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 66938915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).