3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C32H45N5O5 — CID 23790516

About 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23790516) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23790516
• Molecular Formula: C32H45N5O5
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: CC(C)(C)CC(=O)Nc1cc(C(=O)NC(CC(=O)O)c2cccnc2)ccc1N1CCCN(C(=O)CC(C)(C)C)CC1
• InChI: InChI=1S/C32H45N5O5/c1-31(2,3)19-27(38)34-25-17-22(30(42)35-24(18-29(40)41)23-9-7-12-33-21-23)10-11-26(25)36-13-8-14-37(16-15-36)28(39)20-32(4,5)6/h7,9-12,17,21,24H,8,13-16,18-20H2,1-6H3,(H,34,38)(H,35,42)(H,40,41)
• InChIKey: LNFSBPYQRUDFSO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23790516) is 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

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

The canonical SMILES for 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is CC(C)(C)CC(=O)Nc1cc(C(=O)NC(CC(=O)O)c2cccnc2)ccc1N1CCCN(C(=O)CC(C)(C)C)CC1.

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

The InChIKey is LNFSBPYQRUDFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5/c1-31(2,3)19-27(38)34-25-17-22(30(42)35-24(18-29(40)41)23-9-7-12-33-21-23)10-11-26(25)36-13-8-14-37(16-15-36)28(39)20-32(4,5)6/h7,9-12,17,21,24H,8,13-16,18-20H2,1-6H3,(H,34,38)(H,35,42)(H,40,41).

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

3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 579.74 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23790516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).