(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide

C26H31N3O4 — CID 50985890

IUPAC(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H31N3O4/c1-18(19-9-4-3-5-10-19)27-24(30)22-13-7-15-28(22)26(32)23-14-8-16-29(23)25(31)20-11-6-12-21(17-20)33-2/h3-6,9-12,17-18,22-23H,7-8,13-16H2,1-2H3,(H,27,30)/t18-,22+,23+/m1/s1
InChIKeyDWEQWSPWHBLGLF-LEOXJPRUSA-N
MW449.55 g/mol
LogP3.17
Rot. Bonds6

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

(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 50985890) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID50985890
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H31N3O4/c1-18(19-9-4-3-5-10-19)27-24(30)22-13-7-15-28(22)26(32)23-14-8-16-29(23)25(31)20-11-6-12-21(17-20)33-2/h3-6,9-12,17-18,22-23H,7-8,13-16H2,1-2H3,(H,27,30)/t18-,22+,23+/m1/s1
InChIKeyDWEQWSPWHBLGLF-LEOXJPRUSA-N
XLogP3.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.17
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-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 50985890) is (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is DWEQWSPWHBLGLF-LEOXJPRUSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18(19-9-4-3-5-10-19)27-24(30)22-13-7-15-28(22)26(32)23-14-8-16-29(23)25(31)20-11-6-12-21(17-20)33-2/h3-6,9-12,17-18,22-23H,7-8,13-16H2,1-2H3,(H,27,30)/t18-,22+,23+/m1/s1.
What are the key properties of (2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.17, 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-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).