(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide

C25H27ClN2O5 — CID 58339407

IUPAC(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
SMILESCOc1ccc(Cl)cc1CC1CCC(=O)CN(C(=O)C[C@H](C)C(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C25H27ClN2O5/c1-16(24(31)27-20-6-4-3-5-7-20)12-23(30)28-15-21(29)10-8-17(25(28)32)13-18-14-19(26)9-11-22(18)33-2/h3-7,9,11,14,16-17H,8,10,12-13,15H2,1-2H3,(H,27,31)/t16-,17?/m0/s1
InChIKeyCSBJZFKGYJEEPJ-BHWOMJMDSA-N
MW470.95 g/mol
LogP3.89
Rot. Bonds7

About (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide

(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide (PubChem CID 58339407) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
PubChem CID58339407
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
SMILESCOc1ccc(Cl)cc1CC1CCC(=O)CN(C(=O)C[C@H](C)C(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C25H27ClN2O5/c1-16(24(31)27-20-6-4-3-5-7-20)12-23(30)28-15-21(29)10-8-17(25(28)32)13-18-14-19(26)9-11-22(18)33-2/h3-7,9,11,14,16-17H,8,10,12-13,15H2,1-2H3,(H,27,31)/t16-,17?/m0/s1
InChIKeyCSBJZFKGYJEEPJ-BHWOMJMDSA-N
XLogP3.89
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide
CID 58339311
4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid
CID 58339382
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
CID 58339191
5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
CID 58339162
(2R)-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-N-phenylpropanamide
CID 51933875
3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172944086
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
CID 163516771
2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid
CID 172963020
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172988683
3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione
CID 58339316

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide?
The IUPAC name of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide (CID 58339407) is (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide.
What is the SMILES notation for (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide?
The canonical SMILES for (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide is COc1ccc(Cl)cc1CC1CCC(=O)CN(C(=O)C[C@H](C)C(=O)Nc2ccccc2)C1=O.
What is the InChIKey of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide?
The InChIKey is CSBJZFKGYJEEPJ-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-16(24(31)27-20-6-4-3-5-7-20)12-23(30)28-15-21(29)10-8-17(25(28)32)13-18-14-19(26)9-11-22(18)33-2/h3-7,9,11,14,16-17H,8,10,12-13,15H2,1-2H3,(H,27,31)/t16-,17?/m0/s1.
What are the key properties of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide?
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide has a molecular weight of 470.95 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 58339407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).