methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate

C27H35ClN4O4S — CID 171424704

About methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate

methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate (PubChem CID 171424704) has the molecular formula C27H35ClN4O4S and a molecular weight of 547.12 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate
• PubChem CID: 171424704
• Molecular Formula: C27H35ClN4O4S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.21
• IUPAC Name: methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1CC(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)C1
• InChI: InChI=1S/C27H35ClN4O4S/c1-15-21(13-19(28)14-29-15)30-16(2)23-8-9-24(37-23)26(34)32-22(10-17-6-4-5-7-17)25(33)31-20-11-18(12-20)27(35)36-3/h8-9,13-14,16-18,20,22,30H,4-7,10-12H2,1-3H3,(H,31,33)(H,32,34)/t16-,18?,20?,22-/m0/s1
• InChIKey: IVUIKGSIHFOTBM-BNNXKOFESA-N
• XLogP: 5.02
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate?

The IUPAC name of methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate (CID 171424704) is methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate is COC(=O)C1CC(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)C1.

What is the InChIKey of methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate?

The InChIKey is IVUIKGSIHFOTBM-BNNXKOFESA-N. The full InChI is InChI=1S/C27H35ClN4O4S/c1-15-21(13-19(28)14-29-15)30-16(2)23-8-9-24(37-23)26(34)32-22(10-17-6-4-5-7-17)25(33)31-20-11-18(12-20)27(35)36-3/h8-9,13-14,16-18,20,22,30H,4-7,10-12H2,1-3H3,(H,31,33)(H,32,34)/t16-,18?,20?,22-/m0/s1.

What are the key properties of methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate?

methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate has a molecular weight of 547.12 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 171424704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).