(2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide

C26H29N3O3 — CID 25144479

IUPAC(2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyHMNBKWNEJGMBRQ-DEOSSOPVSA-N
MW431.54 g/mol
LogP3.88
Rot. Bonds7

About (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide

(2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 25144479) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID25144479
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyHMNBKWNEJGMBRQ-DEOSSOPVSA-N
XLogP3.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide (CID 25144479) is (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide is COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1.
What is the InChIKey of (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is HMNBKWNEJGMBRQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 25144479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).