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

C27H33N3O5 — CID 50985906

IUPAC(2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C27H33N3O5/c1-34-21-10-5-8-19(16-21)18-28-25(31)23-13-7-15-29(23)27(33)24-12-3-4-14-30(24)26(32)20-9-6-11-22(17-20)35-2/h5-6,8-11,16-17,23-24H,3-4,7,12-15,18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyBVUDYEFPJYVJML-BJKOFHAPSA-N
MW479.58 g/mol
LogP3.01
Rot. Bonds7

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

(2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50985906) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50985906
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C27H33N3O5/c1-34-21-10-5-8-19(16-21)18-28-25(31)23-13-7-15-29(23)27(33)24-12-3-4-14-30(24)26(32)20-9-6-11-22(17-20)35-2/h5-6,8-11,16-17,23-24H,3-4,7,12-15,18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyBVUDYEFPJYVJML-BJKOFHAPSA-N
XLogP3.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 50985906) is (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2cccc(OC)c2)c1.
What is the InChIKey of (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BVUDYEFPJYVJML-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-34-21-10-5-8-19(16-21)18-28-25(31)23-13-7-15-29(23)27(33)24-12-3-4-14-30(24)26(32)20-9-6-11-22(17-20)35-2/h5-6,8-11,16-17,23-24H,3-4,7,12-15,18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1.
What are the key properties of (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).