methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate

C30H26Cl2N4O4 — CID 59559755

About methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 59559755) has the molecular formula C30H26Cl2N4O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 59559755
• Molecular Formula: C30H26Cl2N4O4
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.13
• IUPAC Name: methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3C(C)=O)[nH]c2Cl)cc1
• InChI: InChI=1S/C30H26Cl2N4O4/c1-18(37)24-14-11-22(31)17-21(24)10-15-26(38)34-25(16-19-6-4-3-5-7-19)29-35-27(28(32)36-29)20-8-12-23(13-9-20)33-30(39)40-2/h3-15,17,25H,16H2,1-2H3,(H,33,39)(H,34,38)(H,35,36)/b15-10+/t25-/m0/s1
• InChIKey: GVNCFHMEFDZRTI-HFRIYAALSA-N
• XLogP: 6.88
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate (CID 59559755) is methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3C(C)=O)[nH]c2Cl)cc1.

What is the InChIKey of methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is GVNCFHMEFDZRTI-HFRIYAALSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4/c1-18(37)24-14-11-22(31)17-21(24)10-15-26(38)34-25(16-19-6-4-3-5-7-19)29-35-27(28(32)36-29)20-8-12-23(13-9-20)33-30(39)40-2/h3-15,17,25H,16H2,1-2H3,(H,33,39)(H,34,38)(H,35,36)/b15-10+/t25-/m0/s1.

What are the key properties of methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 577.47 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 59559755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).