(2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide

C24H31ClN4O3S — CID 174229337

About (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide

(2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide (PubChem CID 174229337) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide
• PubChem CID: 174229337
• Molecular Formula: C24H31ClN4O3S
• Molecular Weight: 491.06 g/mol
• Exact Mass: 490.18
• IUPAC Name: (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide
• SMILES: COc1ncc(Cl)cc1N[C@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC2CC2)s1
• InChI: InChI=1S/C24H31ClN4O3S/c1-15(27-19-12-17(25)13-26-24(19)32-2)21-9-10-22(33-21)29(14-30)20(11-16-5-3-4-6-16)23(31)28-18-7-8-18/h9-10,12-16,18,20,27H,3-8,11H2,1-2H3,(H,28,31)/t15-,20+/m1/s1
• InChIKey: GAAFXOYNTUUISA-QRWLVFNGSA-N
• XLogP: 5.17
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.06
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide?

The IUPAC name of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide (CID 174229337) is (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide.

What is the SMILES notation for (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide?

The canonical SMILES for (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide is COc1ncc(Cl)cc1N[C@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC2CC2)s1.

What is the InChIKey of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide?

The InChIKey is GAAFXOYNTUUISA-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-15(27-19-12-17(25)13-26-24(19)32-2)21-9-10-22(33-21)29(14-30)20(11-16-5-3-4-6-16)23(31)28-18-7-8-18/h9-10,12-16,18,20,27H,3-8,11H2,1-2H3,(H,28,31)/t15-,20+/m1/s1.

What are the key properties of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide?

(2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide has a molecular weight of 491.06 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-cyclopropylpropanamide is sourced from PubChem (CID 174229337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).