(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide

C24H27F2N3O3 — CID 69212334

IUPAC(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C[C@H](c2ccccc2)CCN(C)C1=O
InChIInChI=1S/C24H27F2N3O3/c1-15(27)23(31)29(22(30)12-16-10-19(25)14-20(26)11-16)21-13-18(8-9-28(2)24(21)32)17-6-4-3-5-7-17/h3-7,10-11,14-15,18,21H,8-9,12-13,27H2,1-2H3/t15-,18+,21-/m0/s1
InChIKeyBIUBIVFYRBBHLE-KLHJMIIUSA-N
MW443.49 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide (PubChem CID 69212334) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
PubChem CID69212334
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C[C@H](c2ccccc2)CCN(C)C1=O
InChIInChI=1S/C24H27F2N3O3/c1-15(27)23(31)29(22(30)12-16-10-19(25)14-20(26)11-16)21-13-18(8-9-28(2)24(21)32)17-6-4-3-5-7-17/h3-7,10-11,14-15,18,21H,8-9,12-13,27H2,1-2H3/t15-,18+,21-/m0/s1
InChIKeyBIUBIVFYRBBHLE-KLHJMIIUSA-N
XLogP2.61
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
CID 69213074
(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
CID 69213928
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69213955
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide
CID 69209233
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
CID 69212327
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
CID 68605315
(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,5R)-2-oxo-5-phenylazepan-3-yl]propanamide
CID 69214847
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
CID 68606720
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S,6R)-1-methyl-2-oxo-6-phenylazepan-3-yl]propanamide
CID 10026423
(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4R,7S)-1-methyl-2-oxo-4,7-diphenylazepan-3-yl]propanamide
CID 69212945
(2S)-N-[2-(3,5-difluorophenyl)acetyl]-2-[[(6S,7R)-4-methyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]amino]propanamide
CID 68604032
(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide
CID 69214773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide (CID 69212334) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide is C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C[C@H](c2ccccc2)CCN(C)C1=O.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
The InChIKey is BIUBIVFYRBBHLE-KLHJMIIUSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-15(27)23(31)29(22(30)12-16-10-19(25)14-20(26)11-16)21-13-18(8-9-28(2)24(21)32)17-6-4-3-5-7-17/h3-7,10-11,14-15,18,21H,8-9,12-13,27H2,1-2H3/t15-,18+,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide?
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide has a molecular weight of 443.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide is sourced from PubChem (CID 69212334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).