2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

C27H29N5O7S2 — CID 87230019

About 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87230019) has the molecular formula C27H29N5O7S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 87230019
• Molecular Formula: C27H29N5O7S2
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.15
• IUPAC Name: 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(O)Cc1nc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C27H29N5O7S2/c33-23(34)16-21-25(41(37,38)22-7-3-4-10-28-22)40-27(30-21)31-26(36)29-20-9-8-18(32-11-13-39-14-12-32)15-19(20)24(35)17-5-1-2-6-17/h3-4,7-10,15,17H,1-2,5-6,11-14,16H2,(H,33,34)(H2,29,30,31,36)
• InChIKey: FJUHELYURMUHJW-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 167.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87230019) is 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1.

What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?

The InChIKey is FJUHELYURMUHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7S2/c33-23(34)16-21-25(41(37,38)22-7-3-4-10-28-22)40-27(30-21)31-26(36)29-20-9-8-18(32-11-13-39-14-12-32)15-19(20)24(35)17-5-1-2-6-17/h3-4,7-10,15,17H,1-2,5-6,11-14,16H2,(H,33,34)(H2,29,30,31,36).

What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?

2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 599.69 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87230019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).