3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C29H32N6O6S — CID 23964179

About 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23964179) has the molecular formula C29H32N6O6S and a molecular weight of 592.68 g/mol. Its IUPAC name is 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23964179
• Molecular Formula: C29H32N6O6S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.21
• IUPAC Name: 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(NC(=O)c2cccs2)c1)c1cccnc1
• InChI: InChI=1S/C29H32N6O6S/c36-26(37)18-22(21-3-1-7-30-19-21)31-27(38)20-5-6-24(23(17-20)32-28(39)25-4-2-16-42-25)33-8-10-34(11-9-33)29(40)35-12-14-41-15-13-35/h1-7,16-17,19,22H,8-15,18H2,(H,31,38)(H,32,39)(H,36,37)
• InChIKey: ONBYFGRAEGMGFV-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23964179) is 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(NC(=O)c2cccs2)c1)c1cccnc1.

What is the InChIKey of 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is ONBYFGRAEGMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O6S/c36-26(37)18-22(21-3-1-7-30-19-21)31-27(38)20-5-6-24(23(17-20)32-28(39)25-4-2-16-42-25)33-8-10-34(11-9-33)29(40)35-12-14-41-15-13-35/h1-7,16-17,19,22H,8-15,18H2,(H,31,38)(H,32,39)(H,36,37).

What are the key properties of 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 592.68 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23964179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).