N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide

C28H34F2N4O3S — CID 69323799

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide (PubChem CID 69323799) has the molecular formula C28H34F2N4O3S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide
• PubChem CID: 69323799
• Molecular Formula: C28H34F2N4O3S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)CC(NC(=O)NC)c2ccsc2)c1
• InChI: InChI=1S/C28H34F2N4O3S/c1-3-18-5-4-6-19(9-18)15-34(16-26(35)24(31)12-20-10-22(29)13-23(30)11-20)27(36)14-25(33-28(37)32-2)21-7-8-38-17-21/h4-11,13,17,24-26,35H,3,12,14-16,31H2,1-2H3,(H2,32,33,37)/t24-,25?,26+/m0/s1
• InChIKey: VXRCJWDKQFPKDR-KCIKGWAESA-N
• XLogP: 3.91
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide (CID 69323799) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)CC(NC(=O)NC)c2ccsc2)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide?

The InChIKey is VXRCJWDKQFPKDR-KCIKGWAESA-N. The full InChI is InChI=1S/C28H34F2N4O3S/c1-3-18-5-4-6-19(9-18)15-34(16-26(35)24(31)12-20-10-22(29)13-23(30)11-20)27(36)14-25(33-28(37)32-2)21-7-8-38-17-21/h4-11,13,17,24-26,35H,3,12,14-16,31H2,1-2H3,(H2,32,33,37)/t24-,25?,26+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide has a molecular weight of 544.67 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 69323799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).