3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H33ClN4O4S — CID 171424628

About 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 171424628) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 171424628
• Molecular Formula: C27H33ClN4O4S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.19
• IUPAC Name: 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC23CC(C(=O)O)(C2)C3)s1
• InChI: InChI=1S/C27H33ClN4O4S/c1-15-19(10-18(28)11-29-15)30-16(2)21-7-8-22(37-21)24(34)31-20(9-17-5-3-4-6-17)23(33)32-27-12-26(13-27,14-27)25(35)36/h7-8,10-11,16-17,20,30H,3-6,9,12-14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)/t16-,20-,26?,27?/m0/s1
• InChIKey: LQXBBHROELUKJY-YTFNDPTISA-N
• XLogP: 5.08
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 171424628) is 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC23CC(C(=O)O)(C2)C3)s1.

What is the InChIKey of 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is LQXBBHROELUKJY-YTFNDPTISA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-15-19(10-18(28)11-29-15)30-16(2)21-7-8-22(37-21)24(34)31-20(9-17-5-3-4-6-17)23(33)32-27-12-26(13-27,14-27)25(35)36/h7-8,10-11,16-17,20,30H,3-6,9,12-14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)/t16-,20-,26?,27?/m0/s1.

What are the key properties of 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 545.11 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 171424628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).