(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C29H33N3O4 — CID 135307067

IUPAC(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C29H33N3O4/c1-34-25-10-7-22(8-11-25)17-31-24-16-26(29(33)30-14-13-21-5-3-2-4-6-21)32(19-24)18-23-9-12-27-28(15-23)36-20-35-27/h2-12,15,24,26,31H,13-14,16-20H2,1H3,(H,30,33)/t24-,26-/m0/s1
InChIKeyFSGGVUWXORIUPN-AHWVRZQESA-N
MW487.60 g/mol
LogP3.52
Rot. Bonds10

About (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 135307067) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID135307067
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C29H33N3O4/c1-34-25-10-7-22(8-11-25)17-31-24-16-26(29(33)30-14-13-21-5-3-2-4-6-21)32(19-24)18-23-9-12-27-28(15-23)36-20-35-27/h2-12,15,24,26,31H,13-14,16-20H2,1H3,(H,30,33)/t24-,26-/m0/s1
InChIKeyFSGGVUWXORIUPN-AHWVRZQESA-N
XLogP3.52
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45236179
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 28955423
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 28908327
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45213868
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-methoxynaphthalen-1-yl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 28957740
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45222232
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 135306993
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45250777
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 135307067) is (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is FSGGVUWXORIUPN-AHWVRZQESA-N. The full InChI is InChI=1S/C29H33N3O4/c1-34-25-10-7-22(8-11-25)17-31-24-16-26(29(33)30-14-13-21-5-3-2-4-6-21)32(19-24)18-23-9-12-27-28(15-23)36-20-35-27/h2-12,15,24,26,31H,13-14,16-20H2,1H3,(H,30,33)/t24-,26-/m0/s1.
What are the key properties of (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135307067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).