(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide

C20H26BrN3O3 — CID 52831006

IUPAC(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1)C1CCCC1
InChIInChI=1S/C20H26BrN3O3/c21-16-9-7-15(8-10-16)20(27)24-13-3-6-17(24)19(26)23-12-11-22-18(25)14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyOANAWRFJRLFNKO-QGZVFWFLSA-N
MW436.35 g/mol
LogP2.48
Rot. Bonds6

About (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide

(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 52831006) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID52831006
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1)C1CCCC1
InChIInChI=1S/C20H26BrN3O3/c21-16-9-7-15(8-10-16)20(27)24-13-3-6-17(24)19(26)23-12-11-22-18(25)14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyOANAWRFJRLFNKO-QGZVFWFLSA-N
XLogP2.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250062
1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985
1-(4-bromobenzoyl)-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 75456839
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 86803364
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide
CID 132597223

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide (CID 52831006) is (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide is O=C(NCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1)C1CCCC1.
What is the InChIKey of (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is OANAWRFJRLFNKO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c21-16-9-7-15(8-10-16)20(27)24-13-3-6-17(24)19(26)23-12-11-22-18(25)14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide?
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 436.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 52831006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).