(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C29H35N3O3 — CID 135307082

IUPAC(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccccc3OC)C2)cc1
InChIInChI=1S/C29H35N3O3/c1-34-26-14-12-23(13-15-26)19-31-25-18-27(29(33)30-17-16-22-8-4-3-5-9-22)32(21-25)20-24-10-6-7-11-28(24)35-2/h3-15,25,27,31H,16-21H2,1-2H3,(H,30,33)/t25-,27-/m0/s1
InChIKeyZACYQTTXHQDPBH-BDYUSTAISA-N
MW473.62 g/mol
LogP3.80
Rot. Bonds11

About (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 135307082) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID135307082
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccccc3OC)C2)cc1
InChIInChI=1S/C29H35N3O3/c1-34-26-14-12-23(13-15-26)19-31-25-18-27(29(33)30-17-16-22-8-4-3-5-9-22)32(21-25)20-24-10-6-7-11-28(24)35-2/h3-15,25,27,31H,16-21H2,1-2H3,(H,30,33)/t25-,27-/m0/s1
InChIKeyZACYQTTXHQDPBH-BDYUSTAISA-N
XLogP3.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 135306993
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45228510
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N,N-dipropylpyrrolidine-2-carboxamide
CID 135307081
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 135307043
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212492
(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45241902

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 135307082) is (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccccc3OC)C2)cc1.
What is the InChIKey of (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZACYQTTXHQDPBH-BDYUSTAISA-N. The full InChI is InChI=1S/C29H35N3O3/c1-34-26-14-12-23(13-15-26)19-31-25-18-27(29(33)30-17-16-22-8-4-3-5-9-22)32(21-25)20-24-10-6-7-11-28(24)35-2/h3-15,25,27,31H,16-21H2,1-2H3,(H,30,33)/t25-,27-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135307082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).