(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide

C26H30F3N3O4 — CID 163737155

About (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide

(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide (PubChem CID 163737155) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide
• PubChem CID: 163737155
• Molecular Formula: C26H30F3N3O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide
• SMILES: NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1)CC1CC1
• InChI: InChI=1S/C26H30F3N3O4/c27-26(28,29)18-5-3-6-19-17(18)13-20(31-19)23(34)12-16(10-14-8-9-14)25(36)32-21(24(30)35)11-15-4-1-2-7-22(15)33/h3,5-6,13-16,21,31H,1-2,4,7-12H2,(H2,30,35)(H,32,36)/t15-,16+,21-/m0/s1
• InChIKey: UQSSWLHTXMSRMV-MRUHUIDDSA-N
• XLogP: 4.30
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide?

The IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide (CID 163737155) is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide?

The canonical SMILES for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide is NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1)CC1CC1.

What is the InChIKey of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide?

The InChIKey is UQSSWLHTXMSRMV-MRUHUIDDSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c27-26(28,29)18-5-3-6-19-17(18)13-20(31-19)23(34)12-16(10-14-8-9-14)25(36)32-21(24(30)35)11-15-4-1-2-7-22(15)33/h3,5-6,13-16,21,31H,1-2,4,7-12H2,(H2,30,35)(H,32,36)/t15-,16+,21-/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide?

(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide has a molecular weight of 505.54 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide is sourced from PubChem (CID 163737155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).