(2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide

C32H34N6O2 — CID 131955087

IUPAC(2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1
InChIKeyYBZBHUMSHGXQNF-FIBWVYCGSA-N
MW534.66 g/mol
LogP4.02
Rot. Bonds9

About (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (PubChem CID 131955087) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
PubChem CID131955087
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name(2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1
InChIKeyYBZBHUMSHGXQNF-FIBWVYCGSA-N
XLogP4.02
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (CID 131955087) is (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide is NCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is YBZBHUMSHGXQNF-FIBWVYCGSA-N. The full InChI is InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 131955087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).