(2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide

C26H33ClN4O2S — CID 174229072

About (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide

(2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide (PubChem CID 174229072) has the molecular formula C26H33ClN4O2S and a molecular weight of 501.10 g/mol. Its IUPAC name is (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide
• PubChem CID: 174229072
• Molecular Formula: C26H33ClN4O2S
• Molecular Weight: 501.10 g/mol
• Exact Mass: 500.20
• IUPAC Name: (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide
• SMILES: C[C@H](c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC23CC(C2)C3)s1)N(C)c1cncc(Cl)c1
• InChI: InChI=1S/C26H33ClN4O2S/c1-17(30(2)21-10-20(27)14-28-15-21)23-7-8-24(34-23)31(16-32)22(9-18-5-3-4-6-18)25(33)29-26-11-19(12-26)13-26/h7-8,10,14-19,22H,3-6,9,11-13H2,1-2H3,(H,29,33)/t17-,19?,22+,26?/m1/s1
• InChIKey: KYTDQCNQISOTLT-KWVVHGHCSA-N
• XLogP: 5.57
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.10
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide?

The IUPAC name of (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide (CID 174229072) is (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide.

What is the SMILES notation for (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide?

The canonical SMILES for (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide is C[C@H](c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC23CC(C2)C3)s1)N(C)c1cncc(Cl)c1.

What is the InChIKey of (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide?

The InChIKey is KYTDQCNQISOTLT-KWVVHGHCSA-N. The full InChI is InChI=1S/C26H33ClN4O2S/c1-17(30(2)21-10-20(27)14-28-15-21)23-7-8-24(34-23)31(16-32)22(9-18-5-3-4-6-18)25(33)29-26-11-19(12-26)13-26/h7-8,10,14-19,22H,3-6,9,11-13H2,1-2H3,(H,29,33)/t17-,19?,22+,26?/m1/s1.

What are the key properties of (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide?

(2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide has a molecular weight of 501.10 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-bicyclo[1.1.1]pentanyl)-2-[[5-[(1R)-1-[(5-chloro-3-pyridinyl)-methylamino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanamide is sourced from PubChem (CID 174229072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).