(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

C36H46N4O4 — CID 45205491

IUPAC(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCc3ccc(OCc4ccccc4)cc3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C36H46N4O4/c1-2-18-39-19-15-31(16-20-39)40-24-30(38-23-28-8-11-32(12-9-28)42-25-29-6-4-3-5-7-29)22-33(40)36(41)37-17-14-27-10-13-34-35(21-27)44-26-43-34/h3-13,21,30-31,33,38H,2,14-20,22-26H2,1H3,(H,37,41)/t30-,33-/m0/s1
InChIKeyCTZFANYEKDIXBZ-DITALETJSA-N
MW598.79 g/mol
LogP4.76
Rot. Bonds13

About (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 45205491) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID45205491
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCc3ccc(OCc4ccccc4)cc3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C36H46N4O4/c1-2-18-39-19-15-31(16-20-39)40-24-30(38-23-28-8-11-32(12-9-28)42-25-29-6-4-3-5-7-29)22-33(40)36(41)37-17-14-27-10-13-34-35(21-27)44-26-43-34/h3-13,21,30-31,33,38H,2,14-20,22-26H2,1H3,(H,37,41)/t30-,33-/m0/s1
InChIKeyCTZFANYEKDIXBZ-DITALETJSA-N
XLogP4.76
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Cur-61414
CID 10392802
N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide
CID 10010118
N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide
CID 11181688
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2853693
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,2-dimethyl-1-phenylpropyl)amino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44347475
N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 76317221
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-5-oxoprolinamide
CID 3680143
Agn-PC-0kcayg
CID 4244779
(1S,4R,10S,13S,16S,19S)-27-methoxy-13-[(4-methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone
CID 15735834
N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 44565609
3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2859698

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 45205491) is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is CCCN1CCC(N2C[C@@H](NCc3ccc(OCc4ccccc4)cc3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is CTZFANYEKDIXBZ-DITALETJSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-2-18-39-19-15-31(16-20-39)40-24-30(38-23-28-8-11-32(12-9-28)42-25-29-6-4-3-5-7-29)22-33(40)36(41)37-17-14-27-10-13-34-35(21-27)44-26-43-34/h3-13,21,30-31,33,38H,2,14-20,22-26H2,1H3,(H,37,41)/t30-,33-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-phenylmethoxyphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45205491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).