(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide

C20H27F2N3O4 — CID 10223328

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide
SMILESCOCCN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C20H27F2N3O4/c1-13(23-18(26)11-14-9-15(21)12-16(22)10-14)19(27)24-17-5-3-4-6-25(20(17)28)7-8-29-2/h9-10,12-13,17H,3-8,11H2,1-2H3,(H,23,26)(H,24,27)/t13-,17-/m0/s1
InChIKeyBSAZABFBXBMEPK-GUYCJALGSA-N
MW411.45 g/mol
LogP1.16
Rot. Bonds8

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide (PubChem CID 10223328) has the molecular formula C20H27F2N3O4 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide
PubChem CID10223328
Molecular FormulaC20H27F2N3O4
Molecular Weight411.45 g/mol
Exact Mass411.20
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide
SMILESCOCCN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C20H27F2N3O4/c1-13(23-18(26)11-14-9-15(21)12-16(22)10-14)19(27)24-17-5-3-4-6-25(20(17)28)7-8-29-2/h9-10,12-13,17H,3-8,11H2,1-2H3,(H,23,26)(H,24,27)/t13-,17-/m0/s1
InChIKeyBSAZABFBXBMEPK-GUYCJALGSA-N
XLogP1.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S,6R)-1-methyl-2-oxo-6-phenylazepan-3-yl]propanamide
CID 10026423
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
CID 59872516
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69211158
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide
CID 70123101
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide
CID 10411032
(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 142643606
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 90981057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide (CID 10223328) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide is COCCN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C1=O.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide?
The InChIKey is BSAZABFBXBMEPK-GUYCJALGSA-N. The full InChI is InChI=1S/C20H27F2N3O4/c1-13(23-18(26)11-14-9-15(21)12-16(22)10-14)19(27)24-17-5-3-4-6-25(20(17)28)7-8-29-2/h9-10,12-13,17H,3-8,11H2,1-2H3,(H,23,26)(H,24,27)/t13-,17-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide has a molecular weight of 411.45 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide is sourced from PubChem (CID 10223328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).