methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate

C28H36N2O3 — CID 118737701

IUPACmethyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIInChI=1S/C28H36N2O3/c1-21-6-5-18-30(21)19-15-22-7-9-23(10-8-22)24-11-13-25(14-12-24)28(16-3-4-17-28)29-26(31)20-27(32)33-2/h7-14,21H,3-6,15-20H2,1-2H3,(H,29,31)/t21-/m1/s1
InChIKeyQNKCGPKXVIIZNH-OAQYLSRUSA-N
MW448.61 g/mol
LogP4.83
Rot. Bonds8

About methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate

methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate (PubChem CID 118737701) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate
PubChem CID118737701
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Namemethyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIInChI=1S/C28H36N2O3/c1-21-6-5-18-30(21)19-15-22-7-9-23(10-8-22)24-11-13-25(14-12-24)28(16-3-4-17-28)29-26(31)20-27(32)33-2/h7-14,21H,3-6,15-20H2,1-2H3,(H,29,31)/t21-/m1/s1
InChIKeyQNKCGPKXVIIZNH-OAQYLSRUSA-N
XLogP4.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate (CID 118737701) is methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate is COC(=O)CC(=O)NC1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1.
What is the InChIKey of methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate?
The InChIKey is QNKCGPKXVIIZNH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-21-6-5-18-30(21)19-15-22-7-9-23(10-8-22)24-11-13-25(14-12-24)28(16-3-4-17-28)29-26(31)20-27(32)33-2/h7-14,21H,3-6,15-20H2,1-2H3,(H,29,31)/t21-/m1/s1.
What are the key properties of methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate?
methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate has a molecular weight of 448.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate is sourced from PubChem (CID 118737701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).