1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea

C40H36N10O8S4 — CID 87417671

About 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea

1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea (PubChem CID 87417671) has the molecular formula C40H36N10O8S4 and a molecular weight of 913.06 g/mol. Its IUPAC name is 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea
• PubChem CID: 87417671
• Molecular Formula: C40H36N10O8S4
• Molecular Weight: 913.06 g/mol
• Exact Mass: 912.16
• IUPAC Name: 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea
• SMILES: O=C(c1ccncc1N(C(=O)Nc1ncc(S(=O)(=O)c2ccccn2)s1)N(C(=O)Nc1ncc(S(=O)(=O)c2ccccn2)s1)c1ncccc1C(=O)C1CCCC1)C1CCCC1
• InChI: InChI=1S/C40H36N10O8S4/c51-34(25-10-1-2-11-25)27-17-21-41-22-29(27)49(39(53)47-37-45-23-32(59-37)61(55,56)30-15-5-7-18-42-30)50(36-28(14-9-20-44-36)35(52)26-12-3-4-13-26)40(54)48-38-46-24-33(60-38)62(57,58)31-16-6-8-19-43-31/h5-9,14-26H,1-4,10-13H2,(H,45,47,53)(H,46,48,54)
• InChIKey: PYHWZAJFRPYXHF-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 244.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.06
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea?

The IUPAC name of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea (CID 87417671) is 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea.

What is the SMILES notation for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea?

The canonical SMILES for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea is O=C(c1ccncc1N(C(=O)Nc1ncc(S(=O)(=O)c2ccccn2)s1)N(C(=O)Nc1ncc(S(=O)(=O)c2ccccn2)s1)c1ncccc1C(=O)C1CCCC1)C1CCCC1.

What is the InChIKey of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea?

The InChIKey is PYHWZAJFRPYXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N10O8S4/c51-34(25-10-1-2-11-25)27-17-21-41-22-29(27)49(39(53)47-37-45-23-32(59-37)61(55,56)30-15-5-7-18-42-30)50(36-28(14-9-20-44-36)35(52)26-12-3-4-13-26)40(54)48-38-46-24-33(60-38)62(57,58)31-16-6-8-19-43-31/h5-9,14-26H,1-4,10-13H2,(H,45,47,53)(H,46,48,54).

What are the key properties of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea?

1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea has a molecular weight of 913.06 g/mol, XLogP of 7.28, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-1-[[4-(cyclopentanecarbonyl)-3-pyridinyl]-[(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]amino]-3-(5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87417671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).