N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide

C27H30N4O4S — CID 59918102

About N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide (PubChem CID 59918102) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide
• PubChem CID: 59918102
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cccs1)C(=O)NCC(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
• InChI: InChI=1S/C27H30N4O4S/c1-18(2)13-23(31-27(35)24-10-6-12-36-24)26(34)30-17-21(32)16-29-25(33)15-19-7-5-8-20(14-19)22-9-3-4-11-28-22/h3-12,14,18,23H,13,15-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t23-/m0/s1
• InChIKey: KUPSOKRICWQPLH-QHCPKHFHSA-N
• XLogP: 3.00
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide (CID 59918102) is N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cccs1)C(=O)NCC(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.

What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide?

The InChIKey is KUPSOKRICWQPLH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-18(2)13-23(31-27(35)24-10-6-12-36-24)26(34)30-17-21(32)16-29-25(33)15-19-7-5-8-20(14-19)22-9-3-4-11-28-22/h3-12,14,18,23H,13,15-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t23-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide?

N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]pentan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59918102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).