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

C28H29Cl2N9O5 — CID 66939209

About methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(2-ethoxyethylamino)-3-oxopropyl]-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-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 66939209) has the molecular formula C28H29Cl2N9O5 and a molecular weight of 642.50 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-(2-ethoxyethylamino)-3-oxopropyl]-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-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 66939209
• Molecular Formula: C28H29Cl2N9O5
• Molecular Weight: 642.50 g/mol
• Exact Mass: 641.17
• IUPAC Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: CCOCCNC(=O)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1
• InChI: InChI=1S/C28H29Cl2N9O5/c1-3-44-13-12-31-24(41)15-21(27-35-25(26(30)36-27)17-4-8-20(9-5-17)33-28(42)43-2)34-23(40)11-6-18-14-19(29)7-10-22(18)39-16-32-37-38-39/h4-11,14,16,21H,3,12-13,15H2,1-2H3,(H,31,41)(H,33,42)(H,34,40)(H,35,36)/t21-/m0/s1
• InChIKey: VCEWLMUDEKDPLX-NRFANRHFSA-N
• XLogP: 3.95
• TPSA: 178.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethylamino)-3-oxopropyl]-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-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 66939209) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(2-ethoxyethylamino)-3-oxopropyl]-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-(2-ethoxyethylamino)-3-oxopropyl]-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-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate is CCOCCNC(=O)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1.

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-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is VCEWLMUDEKDPLX-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29Cl2N9O5/c1-3-44-13-12-31-24(41)15-21(27-35-25(26(30)36-27)17-4-8-20(9-5-17)33-28(42)43-2)34-23(40)11-6-18-14-19(29)7-10-22(18)39-16-32-37-38-39/h4-11,14,16,21H,3,12-13,15H2,1-2H3,(H,31,41)(H,33,42)(H,34,40)(H,35,36)/t21-/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-(2-ethoxyethylamino)-3-oxopropyl]-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-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 642.50 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 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-(2-ethoxyethylamino)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 66939209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).