(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C26H31N3O5 — CID 50944096

IUPAC(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C26H31N3O5/c1-33-20-9-3-7-18(15-20)17-27-24(30)22-11-5-13-28(22)26(32)23-12-6-14-29(23)25(31)19-8-4-10-21(16-19)34-2/h3-4,7-10,15-16,22-23H,5-6,11-14,17H2,1-2H3,(H,27,30)/t22-,23-/m0/s1
InChIKeyDUOBRBYJPPSUCF-GOTSBHOMSA-N
MW465.55 g/mol
LogP2.62
Rot. Bonds7

About (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50944096) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50944096
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C26H31N3O5/c1-33-20-9-3-7-18(15-20)17-27-24(30)22-11-5-13-28(22)26(32)23-12-6-14-29(23)25(31)19-8-4-10-21(16-19)34-2/h3-4,7-10,15-16,22-23H,5-6,11-14,17H2,1-2H3,(H,27,30)/t22-,23-/m0/s1
InChIKeyDUOBRBYJPPSUCF-GOTSBHOMSA-N
XLogP2.62
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 50944096) is (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2cccc(OC)c2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DUOBRBYJPPSUCF-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-33-20-9-3-7-18(15-20)17-27-24(30)22-11-5-13-28(22)26(32)23-12-6-14-29(23)25(31)19-8-4-10-21(16-19)34-2/h3-4,7-10,15-16,22-23H,5-6,11-14,17H2,1-2H3,(H,27,30)/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50944096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).