(2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride

C28H42Cl2F2N4O5S — CID 162304806

About (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride

(2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride (PubChem CID 162304806) has the molecular formula C28H42Cl2F2N4O5S and a molecular weight of 655.64 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride
• PubChem CID: 162304806
• Molecular Formula: C28H42Cl2F2N4O5S
• Molecular Weight: 655.64 g/mol
• Exact Mass: 654.22
• IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)CN)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl.Cl
• InChI: InChI=1S/C28H40F2N4O5S.2ClH/c1-3-5-9-40(38,39)18-25(33-27(36)15-31)28(37)34-24(13-21-11-22(29)14-23(30)12-21)26(35)17-32-16-20-8-6-7-19(4-2)10-20;;/h6-8,10-12,14,24-26,32,35H,3-5,9,13,15-18,31H2,1-2H3,(H,33,36)(H,34,37);2*1H/t24-,25+,26+;;/m0../s1
• InChIKey: NDMJESPWAWHJDI-WNWYKNETSA-N
• XLogP: 2.21
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride?

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride (CID 162304806) is (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride.

What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride?

The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride is CCCCS(=O)(=O)C[C@@H](NC(=O)CN)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl.Cl.

What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride?

The InChIKey is NDMJESPWAWHJDI-WNWYKNETSA-N. The full InChI is InChI=1S/C28H40F2N4O5S.2ClH/c1-3-5-9-40(38,39)18-25(33-27(36)15-31)28(37)34-24(13-21-11-22(29)14-23(30)12-21)26(35)17-32-16-20-8-6-7-19(4-2)10-20;;/h6-8,10-12,14,24-26,32,35H,3-5,9,13,15-18,31H2,1-2H3,(H,33,36)(H,34,37);2*1H/t24-,25+,26+;;/m0../s1.

What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride?

(2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride has a molecular weight of 655.64 g/mol, XLogP of 2.21, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide;dihydrochloride is sourced from PubChem (CID 162304806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).