N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide

C34H41F2N3O3 — CID 69317696

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C34H41F2N3O3/c1-3-24-9-8-10-25(15-24)21-39(22-32(40)31(37)18-26-16-29(35)20-30(36)17-26)34(42)28-14-23(2)13-27(19-28)33(41)38-11-6-4-5-7-12-38/h8-10,13-17,19-20,31-32,40H,3-7,11-12,18,21-22,37H2,1-2H3/t31-,32+/m0/s1
InChIKeyKRBZIFUZOYKJML-AJQTZOPKSA-N
MW577.72 g/mol
LogP5.43
Rot. Bonds10

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide (PubChem CID 69317696) has the molecular formula C34H41F2N3O3 and a molecular weight of 577.72 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide
PubChem CID69317696
Molecular FormulaC34H41F2N3O3
Molecular Weight577.72 g/mol
Exact Mass577.31
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C34H41F2N3O3/c1-3-24-9-8-10-25(15-24)21-39(22-32(40)31(37)18-26-16-29(35)20-30(36)17-26)34(42)28-14-23(2)13-27(19-28)33(41)38-11-6-4-5-7-12-38/h8-10,13-17,19-20,31-32,40H,3-7,11-12,18,21-22,37H2,1-2H3/t31-,32+/m0/s1
InChIKeyKRBZIFUZOYKJML-AJQTZOPKSA-N
XLogP5.43
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide (CID 69317696) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide?
The InChIKey is KRBZIFUZOYKJML-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H41F2N3O3/c1-3-24-9-8-10-25(15-24)21-39(22-32(40)31(37)18-26-16-29(35)20-30(36)17-26)34(42)28-14-23(2)13-27(19-28)33(41)38-11-6-4-5-7-12-38/h8-10,13-17,19-20,31-32,40H,3-7,11-12,18,21-22,37H2,1-2H3/t31-,32+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide has a molecular weight of 577.72 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 69317696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).