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

C28H29N5O5S — CID 23885160

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

3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23885160) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23885160
• Molecular Formula: C28H29N5O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.19
• IUPAC Name: 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(NC(=O)C2CC2)c1)c1cccnc1
• InChI: InChI=1S/C28H29N5O5S/c34-25(35)16-21(20-3-1-9-29-17-20)30-27(37)19-7-8-23(22(15-19)31-26(36)18-5-6-18)32-10-12-33(13-11-32)28(38)24-4-2-14-39-24/h1-4,7-9,14-15,17-18,21H,5-6,10-13,16H2,(H,30,37)(H,31,36)(H,34,35)
• InChIKey: CUOLUOQTVXEWNF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23885160) is 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

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

The canonical SMILES for 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(NC(=O)C2CC2)c1)c1cccnc1.

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

The InChIKey is CUOLUOQTVXEWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c34-25(35)16-21(20-3-1-9-29-17-20)30-27(37)19-7-8-23(22(15-19)31-26(36)18-5-6-18)32-10-12-33(13-11-32)28(38)24-4-2-14-39-24/h1-4,7-9,14-15,17-18,21H,5-6,10-13,16H2,(H,30,37)(H,31,36)(H,34,35).

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

3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 547.64 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23885160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).