N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide

C30H34N4O2S — CID 10118576

About N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide

N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide (PubChem CID 10118576) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide
• PubChem CID: 10118576
• Molecular Formula: C30H34N4O2S
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide
• SMILES: Cc1ccsc1C(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1
• InChI: InChI=1S/C30H34N4O2S/c1-21-13-17-37-26(21)27(35)34-29(2,18-22-19-32-24-11-5-4-10-23(22)24)28(36)33-20-30(14-7-3-8-15-30)25-12-6-9-16-31-25/h4-6,9-13,16-17,19,32H,3,7-8,14-15,18,20H2,1-2H3,(H,33,36)(H,34,35)/t29-/m0/s1
• InChIKey: PTCIABULLHADFF-LJAQVGFWSA-N
• XLogP: 5.68
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide?

The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide (CID 10118576) is N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1.

What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide?

The InChIKey is PTCIABULLHADFF-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-21-13-17-37-26(21)27(35)34-29(2,18-22-19-32-24-11-5-4-10-23(22)24)28(36)33-20-30(14-7-3-8-15-30)25-12-6-9-16-31-25/h4-6,9-13,16-17,19,32H,3,7-8,14-15,18,20H2,1-2H3,(H,33,36)(H,34,35)/t29-/m0/s1.

What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide?

N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 514.70 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 10118576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).