3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide

C34H39F2N3O3 — CID 69321746

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide (PubChem CID 69321746) has the molecular formula C34H39F2N3O3 and a molecular weight of 575.70 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
• PubChem CID: 69321746
• Molecular Formula: C34H39F2N3O3
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.30
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
• SMILES: C=CCN(CC=C)C(=O)c1cc(C)cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C34H39F2N3O3/c1-5-11-38(12-6-2)33(41)27-13-23(4)14-28(19-27)34(42)39(21-25-10-8-9-24(7-3)15-25)22-32(40)31(37)18-26-16-29(35)20-30(36)17-26/h5-6,8-10,13-17,19-20,31-32,40H,1-2,7,11-12,18,21-22,37H2,3-4H3/t31-,32+/m0/s1
• InChIKey: FJFVPOLZRRCXFT-AJQTZOPKSA-N
• XLogP: 5.22
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide (CID 69321746) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide is C=CCN(CC=C)C(=O)c1cc(C)cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?

The InChIKey is FJFVPOLZRRCXFT-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H39F2N3O3/c1-5-11-38(12-6-2)33(41)27-13-23(4)14-28(19-27)34(42)39(21-25-10-8-9-24(7-3)15-25)22-32(40)31(37)18-26-16-29(35)20-30(36)17-26/h5-6,8-10,13-17,19-20,31-32,40H,1-2,7,11-12,18,21-22,37H2,3-4H3/t31-,32+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide has a molecular weight of 575.70 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 69321746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).