3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide

C36H43F2N5O3 — CID 58998605

IUPAC3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C36H43F2N5O3/c1-4-10-42(11-5-2)35(45)28-16-27(30-20-40-41-21-30)17-29(18-28)36(46)43(22-25-9-7-8-24(6-3)12-25)23-34(44)33(39)15-26-13-31(37)19-32(38)14-26/h7-9,12-14,16-21,33-34,44H,4-6,10-11,15,22-23,39H2,1-3H3,(H,40,41)/t33-,34+/m0/s1
InChIKeyVKGZVVQPXKPOHM-SZAHLOSFSA-N
MW631.77 g/mol
LogP5.75
Rot. Bonds15

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide (PubChem CID 58998605) has the molecular formula C36H43F2N5O3 and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
PubChem CID58998605
Molecular FormulaC36H43F2N5O3
Molecular Weight631.77 g/mol
Exact Mass631.33
IUPAC Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C36H43F2N5O3/c1-4-10-42(11-5-2)35(45)28-16-27(30-20-40-41-21-30)17-29(18-28)36(46)43(22-25-9-7-8-24(6-3)12-25)23-34(44)33(39)15-26-13-31(37)19-32(38)14-26/h7-9,12-14,16-21,33-34,44H,4-6,10-11,15,22-23,39H2,1-3H3,(H,40,41)/t33-,34+/m0/s1
InChIKeyVKGZVVQPXKPOHM-SZAHLOSFSA-N
XLogP5.75
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide with MolForge

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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]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)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]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide (CID 58998605) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)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]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)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]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2cn[nH]c2)c1.
What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
The InChIKey is VKGZVVQPXKPOHM-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H43F2N5O3/c1-4-10-42(11-5-2)35(45)28-16-27(30-20-40-41-21-30)17-29(18-28)36(46)43(22-25-9-7-8-24(6-3)12-25)23-34(44)33(39)15-26-13-31(37)19-32(38)14-26/h7-9,12-14,16-21,33-34,44H,4-6,10-11,15,22-23,39H2,1-3H3,(H,40,41)/t33-,34+/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]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide has a molecular weight of 631.77 g/mol, XLogP of 5.75, 15 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 58998605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).