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

C25H28ClN3O5 — CID 58339311

IUPAC(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide
SMILESCC[C@@H](CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccnc1
InChIInChI=1S/C25H28ClN3O5/c1-3-16(24(32)28-20-5-4-10-27-14-20)13-23(31)29-15-21(30)8-6-17(25(29)33)11-18-12-19(26)7-9-22(18)34-2/h4-5,7,9-10,12,14,16-17H,3,6,8,11,13,15H2,1-2H3,(H,28,32)/t16-,17?/m0/s1
InChIKeyKLPYFSJOZJWGCI-BHWOMJMDSA-N
MW485.97 g/mol
LogP3.68
Rot. Bonds8

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

(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide (PubChem CID 58339311) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide
PubChem CID58339311
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Name(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide
SMILESCC[C@@H](CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccnc1
InChIInChI=1S/C25H28ClN3O5/c1-3-16(24(32)28-20-5-4-10-27-14-20)13-23(31)29-15-21(30)8-6-17(25(29)33)11-18-12-19(26)7-9-22(18)34-2/h4-5,7,9-10,12,14,16-17H,3,6,8,11,13,15H2,1-2H3,(H,28,32)/t16-,17?/m0/s1
InChIKeyKLPYFSJOZJWGCI-BHWOMJMDSA-N
XLogP3.68
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

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
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
CID 58339162
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
CID 58339191
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172944086
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
N-[(5-chloro-2-methoxyphenyl)methyl]pyridin-3-amine
CID 54905217
4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
CID 58339391
2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid
CID 89037020
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 89037001

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide?
The IUPAC name of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide (CID 58339311) is (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide.
What is the SMILES notation for (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide?
The canonical SMILES for (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide is CC[C@@H](CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccnc1.
What is the InChIKey of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide?
The InChIKey is KLPYFSJOZJWGCI-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-3-16(24(32)28-20-5-4-10-27-14-20)13-23(31)29-15-21(30)8-6-17(25(29)33)11-18-12-19(26)7-9-22(18)34-2/h4-5,7,9-10,12,14,16-17H,3,6,8,11,13,15H2,1-2H3,(H,28,32)/t16-,17?/m0/s1.
What are the key properties of (2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide?
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide has a molecular weight of 485.97 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethyl-4-oxo-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 58339311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).