(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide

C28H39N3O3 — CID 67438225

IUPAC(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCCCC(C)COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2)NC(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C28H39N3O3/c1-4-9-20(2)19-34-24-15-13-23(14-16-24)26(18-30-28(33)25-12-8-17-29-25)31-27(32)21(3)22-10-6-5-7-11-22/h5-7,10-11,13-16,20-21,25-26,29H,4,8-9,12,17-19H2,1-3H3,(H,30,33)(H,31,32)/t20?,21?,25-,26-/m0/s1
InChIKeyDNPVFKNEACMXLY-LYCIREHVSA-N
MW465.64 g/mol
LogP4.33
Rot. Bonds12

About (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 67438225) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID67438225
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCCCC(C)COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2)NC(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C28H39N3O3/c1-4-9-20(2)19-34-24-15-13-23(14-16-24)26(18-30-28(33)25-12-8-17-29-25)31-27(32)21(3)22-10-6-5-7-11-22/h5-7,10-11,13-16,20-21,25-26,29H,4,8-9,12,17-19H2,1-3H3,(H,30,33)(H,31,32)/t20?,21?,25-,26-/m0/s1
InChIKeyDNPVFKNEACMXLY-LYCIREHVSA-N
XLogP4.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 51355030
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
CID 129058709
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
N-(2-phenoxypropyl)pyrrolidine-2-carboxamide
CID 119295522
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
CID 67436806
(2R)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913042
(2S)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913043
N-(2-phenoxypropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119295521
(2S)-N-[(1R)-2-amino-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-phenylpropanamide
CID 51354470
tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
CID 162652578

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide (CID 67438225) is (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide is CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2)NC(=O)C(C)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is DNPVFKNEACMXLY-LYCIREHVSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-4-9-20(2)19-34-24-15-13-23(14-16-24)26(18-30-28(33)25-12-8-17-29-25)31-27(32)21(3)22-10-6-5-7-11-22/h5-7,10-11,13-16,20-21,25-26,29H,4,8-9,12,17-19H2,1-3H3,(H,30,33)(H,31,32)/t20?,21?,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67438225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).