3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C34H41N5O8 — CID 163905650

About 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 163905650) has the molecular formula C34H41N5O8 and a molecular weight of 647.73 g/mol. Its IUPAC name is 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 163905650
• Molecular Formula: C34H41N5O8
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.30
• IUPAC Name: 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CCOC(=O)CCC(=O)N(CC1=NC2CCC=CC2(C)N1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C34H41N5O8/c1-3-46-30(41)17-16-29(40)39(21-28-37-27-11-7-8-18-34(27,2)38-28)20-23-12-14-25(15-13-23)31(42)35-19-26(32(43)44)36-33(45)47-22-24-9-5-4-6-10-24/h4-6,8-10,12-15,18,26-27H,3,7,11,16-17,19-22H2,1-2H3,(H,35,42)(H,36,45)(H,37,38)(H,43,44)
• InChIKey: QNRHBOSQSYKXCK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 175.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 163905650) is 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CCOC(=O)CCC(=O)N(CC1=NC2CCC=CC2(C)N1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.

What is the InChIKey of 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is QNRHBOSQSYKXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O8/c1-3-46-30(41)17-16-29(40)39(21-28-37-27-11-7-8-18-34(27,2)38-28)20-23-12-14-25(15-13-23)31(42)35-19-26(32(43)44)36-33(45)47-22-24-9-5-4-6-10-24/h4-6,8-10,12-15,18,26-27H,3,7,11,16-17,19-22H2,1-2H3,(H,35,42)(H,36,45)(H,37,38)(H,43,44).

What are the key properties of 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 647.73 g/mol, XLogP of 2.95, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 163905650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).