(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide

C30H29F2N3O4 — CID 69214019

IUPAC(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)CC(c2ccccc2)=C[C@H]1c1ccccc1
InChIInChI=1S/C30H29F2N3O4/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/h3-16,18,25-27,36H,17H2,1-2H3,(H,33,38)(H,34,37)/t18-,25-,26-,27-/m0/s1
InChIKeyMANBPCZQAYCSPA-RCZUJUSPSA-N
MW533.58 g/mol
LogP3.33
Rot. Bonds7

About (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide (PubChem CID 69214019) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
PubChem CID69214019
Molecular FormulaC30H29F2N3O4
Molecular Weight533.58 g/mol
Exact Mass533.21
IUPAC Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)CC(c2ccccc2)=C[C@H]1c1ccccc1
InChIInChI=1S/C30H29F2N3O4/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/h3-16,18,25-27,36H,17H2,1-2H3,(H,33,38)(H,34,37)/t18-,25-,26-,27-/m0/s1
InChIKeyMANBPCZQAYCSPA-RCZUJUSPSA-N
XLogP3.33
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-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-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide (CID 69214019) is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-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)CC(c2ccccc2)=C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
The InChIKey is MANBPCZQAYCSPA-RCZUJUSPSA-N. The full InChI is InChI=1S/C30H29F2N3O4/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/h3-16,18,25-27,36H,17H2,1-2H3,(H,33,38)(H,34,37)/t18-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide has a molecular weight of 533.58 g/mol, XLogP of 3.33, 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-[(5S,6S)-1-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide is sourced from PubChem (CID 69214019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).