acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate

C32H49F2N3O4S — CID 142872515

About acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate

acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate (PubChem CID 142872515) has the molecular formula C32H49F2N3O4S and a molecular weight of 609.82 g/mol. Its IUPAC name is acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate.

Molecular Properties

• Compound Name: acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate
• PubChem CID: 142872515
• Molecular Formula: C32H49F2N3O4S
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.34
• IUPAC Name: acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate
• SMILES: C#C.CC.CCCCSCCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.COC(N)=O
• InChI: InChI=1S/C26H36F2N2O2S.C2H5NO2.C2H6.C2H2/c1-3-5-10-33-11-9-26(32)30(17-20-8-6-7-19(4-2)12-20)18-25(31)24(29)15-21-13-22(27)16-23(28)14-21;1-5-2(3)4;2*1-2/h6-8,12-14,16,24-25,31H,3-5,9-11,15,17-18,29H2,1-2H3;1H3,(H2,3,4);1-2H3;1-2H/t24-,25+;;;/m0.../s1
• InChIKey: PHUXJLVCWUYTPT-UNIONCRHSA-N
• XLogP: 5.70
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate?

The IUPAC name of acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate (CID 142872515) is acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate.

What is the SMILES notation for acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate?

The canonical SMILES for acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate is C#C.CC.CCCCSCCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.COC(N)=O.

What is the InChIKey of acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate?

The InChIKey is PHUXJLVCWUYTPT-UNIONCRHSA-N. The full InChI is InChI=1S/C26H36F2N2O2S.C2H5NO2.C2H6.C2H2/c1-3-5-10-33-11-9-26(32)30(17-20-8-6-7-19(4-2)12-20)18-25(31)24(29)15-21-13-22(27)16-23(28)14-21;1-5-2(3)4;2*1-2/h6-8,12-14,16,24-25,31H,3-5,9-11,15,17-18,29H2,1-2H3;1H3,(H2,3,4);1-2H3;1-2H/t24-,25+;;;/m0.../s1.

What are the key properties of acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate?

acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate has a molecular weight of 609.82 g/mol, XLogP of 5.70, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate is sourced from PubChem (CID 142872515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).