1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid

C20H27ClN2O4 — CID 120538932

IUPAC1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C20H27ClN2O4/c1-13(2)11-17(24)22-14-7-8-16(21)15(12-14)18(25)23-20(19(26)27)9-5-3-4-6-10-20/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyDOYHTEXNGJTEHV-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.23
Rot. Bonds6

About 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid

1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538932) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538932
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C20H27ClN2O4/c1-13(2)11-17(24)22-14-7-8-16(21)15(12-14)18(25)23-20(19(26)27)9-5-3-4-6-10-20/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyDOYHTEXNGJTEHV-UHFFFAOYSA-N
XLogP4.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

1-[(5-acetamido-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 119350557
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
2-chloro-N-[3-(methylamino)propyl]-5-(3-methylbutanoylamino)benzamide
CID 119430523
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251374
2-chloro-5-(3-methylbutanoylamino)-N-piperidin-4-ylbenzamide
CID 119386824
2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid
CID 119351920
N-(3-aminobutyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119495881
N-(3-amino-2-methylpropyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119997159
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912
1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid (CID 120538932) is 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid is CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2(C(=O)O)CCCCCC2)c1.
What is the InChIKey of 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is DOYHTEXNGJTEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-13(2)11-17(24)22-14-7-8-16(21)15(12-14)18(25)23-20(19(26)27)9-5-3-4-6-10-20/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 394.90 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).