Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate

C29H26Cl2N8O3 — CID 24765713

About Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate

Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate (PubChem CID 24765713) has the molecular formula C29H26Cl2N8O3 and a molecular weight of 605.50 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
• PubChem CID: 24765713
• Molecular Formula: C29H26Cl2N8O3
• Molecular Weight: 605.50 g/mol
• Exact Mass: 604.15
• IUPAC Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)NC1=CC=C(C=C1)C2=C(NC(=N2)[C@H](CC3=CC=CC=C3)NC(=O)CCC4=C(C=CC(=C4)Cl)N5C=NN=N5)Cl
• InChI: InChI=1S/C29H26Cl2N8O3/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/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1
• InChIKey: QPRIEKZFCOMXST-QHCPKHFHSA-N
• XLogP: 5.20
• TPSA: 140.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: 876

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate?

The IUPAC name of Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate (CID 24765713) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate?

The canonical SMILES for Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate is COC(=O)NC1=CC=C(C=C1)C2=C(NC(=N2)[C@H](CC3=CC=CC=C3)NC(=O)CCC4=C(C=CC(=C4)Cl)N5C=NN=N5)Cl.

What is the InChIKey of Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate?

The InChIKey is QPRIEKZFCOMXST-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26Cl2N8O3/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/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1.

What are the key properties of Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate?

Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate has a molecular weight of 605.50 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate is sourced from PubChem (CID 24765713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).