(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide

C30H31F2N3O4 — CID 69208528

IUPAC(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)C[C@@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C30H31F2N3O4/c1-18(33-29(38)27(36)21-13-23(31)16-24(32)14-21)28(37)34-26-25(20-11-7-4-8-12-20)15-22(17-35(2)30(26)39)19-9-5-3-6-10-19/h3-14,16,18,22,25-27,36H,15,17H2,1-2H3,(H,33,38)(H,34,37)/t18-,22-,25+,26-,27-/m0/s1
InChIKeyWNAFNIPMXMHEJJ-ZCQGMLPISA-N
MW535.59 g/mol
LogP3.42
Rot. Bonds7

About (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide (PubChem CID 69208528) has the molecular formula C30H31F2N3O4 and a molecular weight of 535.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide
PubChem CID69208528
Molecular FormulaC30H31F2N3O4
Molecular Weight535.59 g/mol
Exact Mass535.23
IUPAC Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)C[C@@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C30H31F2N3O4/c1-18(33-29(38)27(36)21-13-23(31)16-24(32)14-21)28(37)34-26-25(20-11-7-4-8-12-20)15-22(17-35(2)30(26)39)19-9-5-3-6-10-19/h3-14,16,18,22,25-27,36H,15,17H2,1-2H3,(H,33,38)(H,34,37)/t18-,22-,25+,26-,27-/m0/s1
InChIKeyWNAFNIPMXMHEJJ-ZCQGMLPISA-N
XLogP3.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide (CID 69208528) is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide is C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)C[C@@H](c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide?
The InChIKey is WNAFNIPMXMHEJJ-ZCQGMLPISA-N. The full InChI is InChI=1S/C30H31F2N3O4/c1-18(33-29(38)27(36)21-13-23(31)16-24(32)14-21)28(37)34-26-25(20-11-7-4-8-12-20)15-22(17-35(2)30(26)39)19-9-5-3-6-10-19/h3-14,16,18,22,25-27,36H,15,17H2,1-2H3,(H,33,38)(H,34,37)/t18-,22-,25+,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide?
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide has a molecular weight of 535.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(3S,4R,6R)-1-methyl-2-oxo-4,6-diphenylazepan-3-yl]propanamide is sourced from PubChem (CID 69208528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).