3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C36H42F2N4O4 — CID 10417022

IUPAC3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-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(-c2ncco2)c1
InChIInChI=1S/C36H42F2N4O4/c1-4-11-41(12-5-2)35(44)28-18-27(34-40-10-13-46-34)19-29(20-28)36(45)42(22-25-9-7-8-24(6-3)14-25)23-33(43)32(39)17-26-15-30(37)21-31(38)16-26/h7-10,13-16,18-21,32-33,43H,4-6,11-12,17,22-23,39H2,1-3H3/t32-,33+/m0/s1
InChIKeyLBOAZDBPVVSPFN-JHOUSYSJSA-N
MW632.75 g/mol
LogP6.02
Rot. Bonds15

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10417022) has the molecular formula C36H42F2N4O4 and a molecular weight of 632.75 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10417022
Molecular FormulaC36H42F2N4O4
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-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(-c2ncco2)c1
InChIInChI=1S/C36H42F2N4O4/c1-4-11-41(12-5-2)35(44)28-18-27(34-40-10-13-46-34)19-29(20-28)36(45)42(22-25-9-7-8-24(6-3)14-25)23-33(43)32(39)17-26-15-30(37)21-31(38)16-26/h7-10,13-16,18-21,32-33,43H,4-6,11-12,17,22-23,39H2,1-3H3/t32-,33+/m0/s1
InChIKeyLBOAZDBPVVSPFN-JHOUSYSJSA-N
XLogP6.02
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-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-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 10417022) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-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-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-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-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-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(-c2ncco2)c1.
What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is LBOAZDBPVVSPFN-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H42F2N4O4/c1-4-11-41(12-5-2)35(44)28-18-27(34-40-10-13-46-34)19-29(20-28)36(45)42(22-25-9-7-8-24(6-3)14-25)23-33(43)32(39)17-26-15-30(37)21-31(38)16-26/h7-10,13-16,18-21,32-33,43H,4-6,11-12,17,22-23,39H2,1-3H3/t32-,33+/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-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 632.75 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1,3-oxazol-2-yl)-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10417022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).