cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid

C17H22N2O6 — CID 120675967

IUPACcis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C17H22N2O6/c1-24-13-6-4-10(8-14(13)25-2)16(21)18-9-15(20)19-12-5-3-11(7-12)17(22)23/h4,6,8,11-12H,3,5,7,9H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12+/m0/s1
InChIKeyPHIZBLQVZWGFFL-NWDGAFQWSA-N
MW350.37 g/mol
LogP0.80
Rot. Bonds7

About cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675967) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675967
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namecis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C17H22N2O6/c1-24-13-6-4-10(8-14(13)25-2)16(21)18-9-15(20)19-12-5-3-11(7-12)17(22)23/h4,6,8,11-12H,3,5,7,9H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12+/m0/s1
InChIKeyPHIZBLQVZWGFFL-NWDGAFQWSA-N
XLogP0.80
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-3-hydroxy-4-methoxybenzamide
CID 79601075
3,4-dimethoxy-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 46651506
cis-(1S,3R)-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675150
cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678706
N-[2-(cycloheptylamino)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9217777
cis-(1R,3S)-3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678933
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4-dimethoxybenzamide
CID 32968765
(3S,5R)-5-[(3,4-dimethoxybenzoyl)amino]piperidine-3-carboxylic acid
CID 141160918
N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxy-3-methylsulfonylbenzamide
CID 110625200
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
1-[[(3,4-dimethoxybenzoyl)amino]methyl]piperidine-4-carboxylic acid
CID 94778325

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid (CID 120675967) is cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid is COc1ccc(C(=O)NCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OC.
What is the InChIKey of cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is PHIZBLQVZWGFFL-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-24-13-6-4-10(8-14(13)25-2)16(21)18-9-15(20)19-12-5-3-11(7-12)17(22)23/h4,6,8,11-12H,3,5,7,9H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 0.80, 7 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-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).