(3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide

C26H31N5O2 — CID 92558279

IUPAC(3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)C[C@H](C)n2cncn2)C1
InChIInChI=1S/C26H31N5O2/c1-19-7-9-22(10-8-19)23-6-4-5-21(14-23)15-26(25(33)27-3)11-12-30(16-26)24(32)13-20(2)31-18-28-17-29-31/h4-10,14,17-18,20H,11-13,15-16H2,1-3H3,(H,27,33)/t20-,26+/m0/s1
InChIKeyVMMXQROANSMKPO-RXFWQSSRSA-N
MW445.57 g/mol
LogP3.41
Rot. Bonds7

About (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide

(3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide (PubChem CID 92558279) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide
PubChem CID92558279
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)C[C@H](C)n2cncn2)C1
InChIInChI=1S/C26H31N5O2/c1-19-7-9-22(10-8-19)23-6-4-5-21(14-23)15-26(25(33)27-3)11-12-30(16-26)24(32)13-20(2)31-18-28-17-29-31/h4-10,14,17-18,20H,11-13,15-16H2,1-3H3,(H,27,33)/t20-,26+/m0/s1
InChIKeyVMMXQROANSMKPO-RXFWQSSRSA-N
XLogP3.41
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide (CID 92558279) is (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)C[C@H](C)n2cncn2)C1.
What is the InChIKey of (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide?
The InChIKey is VMMXQROANSMKPO-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19-7-9-22(10-8-19)23-6-4-5-21(14-23)15-26(25(33)27-3)11-12-30(16-26)24(32)13-20(2)31-18-28-17-29-31/h4-10,14,17-18,20H,11-13,15-16H2,1-3H3,(H,27,33)/t20-,26+/m0/s1.
What are the key properties of (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide?
(3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92558279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).