3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C28H29N5O6 — CID 23738786

About 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23738786) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23738786
• Molecular Formula: C28H29N5O6
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.21
• IUPAC Name: 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: Nc1cc(C(=O)NC(CC(=O)O)c2cccnc2)ccc1N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H29N5O6/c29-21-13-18(27(36)31-22(15-26(34)35)20-3-1-8-30-16-20)4-6-23(21)32-9-2-10-33(12-11-32)28(37)19-5-7-24-25(14-19)39-17-38-24/h1,3-8,13-14,16,22H,2,9-12,15,17,29H2,(H,31,36)(H,34,35)
• InChIKey: LRGYIJMIDVNAEI-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 147.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23738786) is 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is Nc1cc(C(=O)NC(CC(=O)O)c2cccnc2)ccc1N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is LRGYIJMIDVNAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6/c29-21-13-18(27(36)31-22(15-26(34)35)20-3-1-8-30-16-20)4-6-23(21)32-9-2-10-33(12-11-32)28(37)19-5-7-24-25(14-19)39-17-38-24/h1,3-8,13-14,16,22H,2,9-12,15,17,29H2,(H,31,36)(H,34,35).

What are the key properties of 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 531.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).