N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C30H38N6O3 — CID 159113930

About N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 159113930) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 159113930
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-n3ccnn3)cc2)C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
• InChI: InChI=1S/C30H38N6O3/c1-20-6-8-23(9-7-20)26-17-28(26)31-14-4-5-27(30(38)35-18-21(2)39-22(3)19-35)33-29(37)24-10-12-25(13-11-24)36-16-15-32-34-36/h6-13,15-16,21-22,26-28,31H,4-5,14,17-19H2,1-3H3,(H,33,37)/t21-,22+,26-,27-,28+/m0/s1
• InChIKey: LDUWABSDCDCDNC-BEFFFZEKSA-N
• XLogP: 3.24
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 159113930) is N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-n3ccnn3)cc2)C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1.

What is the InChIKey of N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is LDUWABSDCDCDNC-BEFFFZEKSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-20-6-8-23(9-7-20)26-17-28(26)31-14-4-5-27(30(38)35-18-21(2)39-22(3)19-35)33-29(37)24-10-12-25(13-11-24)36-16-15-32-34-36/h6-13,15-16,21-22,26-28,31H,4-5,14,17-19H2,1-3H3,(H,33,37)/t21-,22+,26-,27-,28+/m0/s1.

What are the key properties of N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 530.67 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 159113930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).