(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide

C28H33N3O3 — CID 45226337

IUPAC(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-33-16-15-29-28(32)27-18-24(21-31(27)20-22-9-4-2-5-10-22)30-19-23-11-8-14-26(17-23)34-25-12-6-3-7-13-25/h2-14,17,24,27,30H,15-16,18-21H2,1H3,(H,29,32)/t24-,27-/m0/s1
InChIKeyFGTCTWLOBJGYHF-IGKIAQTJSA-N
MW459.59 g/mol
LogP3.97
Rot. Bonds11

About (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide

(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 45226337) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID45226337
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-33-16-15-29-28(32)27-18-24(21-31(27)20-22-9-4-2-5-10-22)30-19-23-11-8-14-26(17-23)34-25-12-6-3-7-13-25/h2-14,17,24,27,30H,15-16,18-21H2,1H3,(H,29,32)/t24-,27-/m0/s1
InChIKeyFGTCTWLOBJGYHF-IGKIAQTJSA-N
XLogP3.97
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45236179
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide (CID 45226337) is (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is FGTCTWLOBJGYHF-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-16-15-29-28(32)27-18-24(21-31(27)20-22-9-4-2-5-10-22)30-19-23-11-8-14-26(17-23)34-25-12-6-3-7-13-25/h2-14,17,24,27,30H,15-16,18-21H2,1H3,(H,29,32)/t24-,27-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45226337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).