cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C21H26N2O3 — CID 120674947

IUPACcis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-13-11-19(20(24)22-18-10-9-17(12-18)21(25)26)15(3)23(13)14(2)16-7-5-4-6-8-16/h4-8,11,14,17-18H,9-10,12H2,1-3H3,(H,22,24)(H,25,26)/t14?,17-,18+/m0/s1
InChIKeyGNPLVKCTWASUKG-CXRLMVSZSA-N
MW354.45 g/mol
LogP3.70
Rot. Bonds5

About cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120674947) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120674947
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namecis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-13-11-19(20(24)22-18-10-9-17(12-18)21(25)26)15(3)23(13)14(2)16-7-5-4-6-8-16/h4-8,11,14,17-18H,9-10,12H2,1-3H3,(H,22,24)(H,25,26)/t14?,17-,18+/m0/s1
InChIKeyGNPLVKCTWASUKG-CXRLMVSZSA-N
XLogP3.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678201
(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909645
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carboxamide
CID 124779600
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493
N-(2,3-dihydro-1H-inden-2-ylsulfonyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 167871198
N-cyclopropyl-2-[4-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]propanamide
CID 43037883
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120674947) is cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(C)n1C(C)c1ccccc1.
What is the InChIKey of cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GNPLVKCTWASUKG-CXRLMVSZSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-11-19(20(24)22-18-10-9-17(12-18)21(25)26)15(3)23(13)14(2)16-7-5-4-6-8-16/h4-8,11,14,17-18H,9-10,12H2,1-3H3,(H,22,24)(H,25,26)/t14?,17-,18+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120674947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).