cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid

C20H28N2O6 — CID 120676112

IUPACcis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C20H28N2O6/c1-11(2)17(19(24)21-14-6-5-12(7-14)20(25)26)22-18(23)13-8-15(27-3)10-16(9-13)28-4/h8-12,14,17H,5-7H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t12-,14+,17?/m0/s1
InChIKeySHCKVIRBFJNBEC-JYCRYNECSA-N
MW392.45 g/mol
LogP1.83
Rot. Bonds8

About cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120676112) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120676112
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namecis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C20H28N2O6/c1-11(2)17(19(24)21-14-6-5-12(7-14)20(25)26)22-18(23)13-8-15(27-3)10-16(9-13)28-4/h8-12,14,17H,5-7H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t12-,14+,17?/m0/s1
InChIKeySHCKVIRBFJNBEC-JYCRYNECSA-N
XLogP1.83
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,3R)-3-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]cyclopentane-1-carboxylic acid
CID 120675496
cis-(1R,3S)-3-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120679021
3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide
CID 124834512
N-[1-[[1-(furan-3-carbonyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 46540408
cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120674933
(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173519
N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55944466
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119616306
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55371020
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42922520

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid (CID 120676112) is cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid is COc1cc(OC)cc(C(=O)NC(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)C(C)C)c1.
What is the InChIKey of cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is SHCKVIRBFJNBEC-JYCRYNECSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-11(2)17(19(24)21-14-6-5-12(7-14)20(25)26)22-18(23)13-8-15(27-3)10-16(9-13)28-4/h8-12,14,17H,5-7H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t12-,14+,17?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).