3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

C37H37N3O6 — CID 20742138

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742138) has the molecular formula C37H37N3O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742138
• Molecular Formula: C37H37N3O6
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.27
• IUPAC Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CC2)C3=O)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C37H37N3O6/c41-33(42)18-19-38-34(43)28-10-8-23(9-11-28)20-31(27-14-12-26(13-15-27)25-4-2-1-3-5-25)35(44)39-29-16-17-30-32(21-29)37(46)40(36(30)45)22-24-6-7-24/h4,8-17,21,24,31H,1-3,5-7,18-20,22H2,(H,38,43)(H,39,44)(H,41,42)
• InChIKey: NOWPPQKJAFJJTF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742138) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CC2)C3=O)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is NOWPPQKJAFJJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O6/c41-33(42)18-19-38-34(43)28-10-8-23(9-11-28)20-31(27-14-12-26(13-15-27)25-4-2-1-3-5-25)35(44)39-29-16-17-30-32(21-29)37(46)40(36(30)45)22-24-6-7-24/h4,8-17,21,24,31H,1-3,5-7,18-20,22H2,(H,38,43)(H,39,44)(H,41,42).

What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 619.72 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).