4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid

C25H28ClN3O7 — CID 58339382

IUPAC4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESCC[C@@H](CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C25H28ClN3O7/c1-3-14(23(32)28-18-11-20(25(34)35)27-12-18)10-22(31)29-13-19(30)6-4-15(24(29)33)8-16-9-17(26)5-7-21(16)36-2/h5,7,9,11-12,14-15,27H,3-4,6,8,10,13H2,1-2H3,(H,28,32)(H,34,35)/t14-,15?/m0/s1
InChIKeyWCSPDFPEUPQGSH-MLCCFXAWSA-N
MW517.97 g/mol
LogP3.31
Rot. Bonds9

About 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid

4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid (PubChem CID 58339382) has the molecular formula C25H28ClN3O7 and a molecular weight of 517.97 g/mol. Its IUPAC name is 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid
PubChem CID58339382
Molecular FormulaC25H28ClN3O7
Molecular Weight517.97 g/mol
Exact Mass517.16
IUPAC Name4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESCC[C@@H](CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C25H28ClN3O7/c1-3-14(23(32)28-18-11-20(25(34)35)27-12-18)10-22(31)29-13-19(30)6-4-15(24(29)33)8-16-9-17(26)5-7-21(16)36-2/h5,7,9,11-12,14-15,27H,3-4,6,8,10,13H2,1-2H3,(H,28,32)(H,34,35)/t14-,15?/m0/s1
InChIKeyWCSPDFPEUPQGSH-MLCCFXAWSA-N
XLogP3.31
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid with MolForge

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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
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
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
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
2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid
CID 172942224
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
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-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 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) is 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid is CC[C@@H](CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid?
The InChIKey is WCSPDFPEUPQGSH-MLCCFXAWSA-N. The full InChI is InChI=1S/C25H28ClN3O7/c1-3-14(23(32)28-18-11-20(25(34)35)27-12-18)10-22(31)29-13-19(30)6-4-15(24(29)33)8-16-9-17(26)5-7-21(16)36-2/h5,7,9,11-12,14-15,27H,3-4,6,8,10,13H2,1-2H3,(H,28,32)(H,34,35)/t14-,15?/m0/s1.
What are the key properties of 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid?
4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid has a molecular weight of 517.97 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 58339382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).