pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

C33H42F2N4O6S — CID 58998725

About pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 58998725) has the molecular formula C33H42F2N4O6S and a molecular weight of 660.78 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 58998725
• Molecular Formula: C33H42F2N4O6S
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.28
• IUPAC Name: pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C33H42F2N4O6S/c1-3-5-12-46(43,44)22-30(38-33(42)45-21-25-10-7-11-37-18-25)32(41)39(19-24-9-6-8-23(4-2)13-24)20-31(40)29(36)16-26-14-27(34)17-28(35)15-26/h6-11,13-15,17-18,29-31,40H,3-5,12,16,19-22,36H2,1-2H3,(H,38,42)/t29-,30+,31+/m0/s1
• InChIKey: FDSQAJMFIZWVSM-OJDZSJEKSA-N
• XLogP: 3.69
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (CID 58998725) is pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is FDSQAJMFIZWVSM-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H42F2N4O6S/c1-3-5-12-46(43,44)22-30(38-33(42)45-21-25-10-7-11-37-18-25)32(41)39(19-24-9-6-8-23(4-2)13-24)20-31(40)29(36)16-26-14-27(34)17-28(35)15-26/h6-11,13-15,17-18,29-31,40H,3-5,12,16,19-22,36H2,1-2H3,(H,38,42)/t29-,30+,31+/m0/s1.

What are the key properties of pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 660.78 g/mol, XLogP of 3.69, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58998725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).