(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride

C31H45Cl2F2N3O5S — CID 162333739

About (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride

(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride (PubChem CID 162333739) has the molecular formula C31H45Cl2F2N3O5S and a molecular weight of 680.69 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
• PubChem CID: 162333739
• Molecular Formula: C31H45Cl2F2N3O5S
• Molecular Weight: 680.69 g/mol
• Exact Mass: 679.24
• IUPAC Name: (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCl)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl
• InChI: InChI=1S/C31H44ClF2N3O5S.ClH/c1-4-8-26(9-5-2)43(41,42)20-28(36-30(39)17-32)31(40)37-27(15-23-13-24(33)16-25(34)14-23)29(38)19-35-18-22-11-7-10-21(6-3)12-22;/h7,10-14,16,26-29,35,38H,4-6,8-9,15,17-20H2,1-3H3,(H,36,39)(H,37,40);1H/t27-,28+,29+;/m0./s1
• InChIKey: LPDFDHZBOAUHJG-SYDYIZLPSA-N
• XLogP: 4.23
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.69
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

The IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride (CID 162333739) is (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride.

What is the SMILES notation for (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

The canonical SMILES for (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCl)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl.

What is the InChIKey of (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

The InChIKey is LPDFDHZBOAUHJG-SYDYIZLPSA-N. The full InChI is InChI=1S/C31H44ClF2N3O5S.ClH/c1-4-8-26(9-5-2)43(41,42)20-28(36-30(39)17-32)31(40)37-27(15-23-13-24(33)16-25(34)14-23)29(38)19-35-18-22-11-7-10-21(6-3)12-22;/h7,10-14,16,26-29,35,38H,4-6,8-9,15,17-20H2,1-3H3,(H,36,39)(H,37,40);1H/t27-,28+,29+;/m0./s1.

What are the key properties of (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride has a molecular weight of 680.69 g/mol, XLogP of 4.23, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride is sourced from PubChem (CID 162333739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).