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

C25H29N3O4 — CID 50985869

IUPAC(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C25H29N3O4/c1-32-20-11-5-8-18(16-20)17-26-23(29)21-12-6-14-27(21)25(31)22-13-7-15-28(22)24(30)19-9-3-2-4-10-19/h2-5,8-11,16,21-22H,6-7,12-15,17H2,1H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyPCYKKAGGBYZDEG-VXKWHMMOSA-N
MW435.52 g/mol
LogP2.61
Rot. Bonds6

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

(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50985869) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50985869
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C25H29N3O4/c1-32-20-11-5-8-18(16-20)17-26-23(29)21-12-6-14-27(21)25(31)22-13-7-15-28(22)24(30)19-9-3-2-4-10-19/h2-5,8-11,16,21-22H,6-7,12-15,17H2,1H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyPCYKKAGGBYZDEG-VXKWHMMOSA-N
XLogP2.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 50985869) is (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PCYKKAGGBYZDEG-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-32-20-11-5-8-18(16-20)17-26-23(29)21-12-6-14-27(21)25(31)22-13-7-15-28(22)24(30)19-9-3-2-4-10-19/h2-5,8-11,16,21-22H,6-7,12-15,17H2,1H3,(H,26,29)/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).