N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

C25H33Cl2N3O3 — CID 10185082

About N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 10185082) has the molecular formula C25H33Cl2N3O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
• PubChem CID: 10185082
• Molecular Formula: C25H33Cl2N3O3
• Molecular Weight: 494.46 g/mol
• Exact Mass: 493.19
• IUPAC Name: N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
• SMILES: CC[C@H](C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C25H33Cl2N3O3/c1-6-16(2)30(15-22(31)18-9-12-20(26)21(27)13-18)24(33)29-19-10-7-17(8-11-19)14-28-23(32)25(3,4)5/h7-13,16,22,31H,6,14-15H2,1-5H3,(H,28,32)(H,29,33)/t16-,22+/m0/s1
• InChIKey: XWBGHVBQUXJIGX-KSFYIVLOSA-N
• XLogP: 6.02
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.46
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (CID 10185082) is N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is CC[C@H](C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1.

What is the InChIKey of N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?

The InChIKey is XWBGHVBQUXJIGX-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H33Cl2N3O3/c1-6-16(2)30(15-22(31)18-9-12-20(26)21(27)13-18)24(33)29-19-10-7-17(8-11-19)14-28-23(32)25(3,4)5/h7-13,16,22,31H,6,14-15H2,1-5H3,(H,28,32)(H,29,33)/t16-,22+/m0/s1.

What are the key properties of N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?

N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 494.46 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10185082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).