(2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C28H33N7O2 — CID 139554204

IUPAC(2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccccc3C#N)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1
InChIInChI=1S/C28H33N7O2/c1-3-18-11-24(30-15-18)28(37)35-17-20(10-21-6-4-5-7-22(21)14-29)13-26(35)27(36)31-16-19-8-9-25-23(12-19)32-33-34(25)2/h4-9,12,18,20,24,26,30H,3,10-11,13,15-17H2,1-2H3,(H,31,36)/t18-,20-,24-,26+/m1/s1
InChIKeyDUNXKWLWGVKRAN-FNVZBELISA-N
MW499.62 g/mol
LogP2.30
Rot. Bonds7

About (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139554204) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID139554204
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name(2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccccc3C#N)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1
InChIInChI=1S/C28H33N7O2/c1-3-18-11-24(30-15-18)28(37)35-17-20(10-21-6-4-5-7-22(21)14-29)13-26(35)27(36)31-16-19-8-9-25-23(12-19)32-33-34(25)2/h4-9,12,18,20,24,26,30H,3,10-11,13,15-17H2,1-2H3,(H,31,36)/t18-,20-,24-,26+/m1/s1
InChIKeyDUNXKWLWGVKRAN-FNVZBELISA-N
XLogP2.30
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139554204) is (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is CC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccccc3C#N)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1.
What is the InChIKey of (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DUNXKWLWGVKRAN-FNVZBELISA-N. The full InChI is InChI=1S/C28H33N7O2/c1-3-18-11-24(30-15-18)28(37)35-17-20(10-21-6-4-5-7-22(21)14-29)13-26(35)27(36)31-16-19-8-9-25-23(12-19)32-33-34(25)2/h4-9,12,18,20,24,26,30H,3,10-11,13,15-17H2,1-2H3,(H,31,36)/t18-,20-,24-,26+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-cyanophenyl)methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).