N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C30H43N7O4 — CID 154677283

About N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 154677283) has the molecular formula C30H43N7O4 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 154677283
• Molecular Formula: C30H43N7O4
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.34
• IUPAC Name: N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)NCCN1CCC1
• InChI: InChI=1S/C30H43N7O4/c1-3-26(38)34-24(28(39)31-16-19-37-17-7-18-37)20-21-10-12-23(13-11-21)33-30(41)27(22-8-5-4-6-9-22)35-29(40)25-14-15-32-36(25)2/h10-15,22,24,27H,3-9,16-20H2,1-2H3,(H,31,39)(H,33,41)(H,34,38)(H,35,40)/t24-,27+/m1/s1
• InChIKey: OGHGQHNZXWTQKH-SQHAQQRYSA-N
• XLogP: 2.00
• TPSA: 137.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 154677283) is N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)NCCN1CCC1.

What is the InChIKey of N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is OGHGQHNZXWTQKH-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H43N7O4/c1-3-26(38)34-24(28(39)31-16-19-37-17-7-18-37)20-21-10-12-23(13-11-21)33-30(41)27(22-8-5-4-6-9-22)35-29(40)25-14-15-32-36(25)2/h10-15,22,24,27H,3-9,16-20H2,1-2H3,(H,31,39)(H,33,41)(H,34,38)(H,35,40)/t24-,27+/m1/s1.

What are the key properties of N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 2.00, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154677283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).