(2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide

C33H36N6O2 — CID 155561184

IUPAC(2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIInChI=1S/C33H36N6O2/c1-22-16-26(14-15-27(22)18-34)33(41)38-20-28(39-21-30(36-37-39)25-12-13-25)17-31(38)32(40)35-19-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,14-16,21,25,28-29,31H,12-13,17-20,34H2,1H3,(H,35,40)/t28-,31-/m0/s1
InChIKeyPZZNYPKBAWLPAM-IZEXYCQBSA-N
MW548.69 g/mol
LogP4.33
Rot. Bonds9

About (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (PubChem CID 155561184) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
PubChem CID155561184
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC Name(2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIInChI=1S/C33H36N6O2/c1-22-16-26(14-15-27(22)18-34)33(41)38-20-28(39-21-30(36-37-39)25-12-13-25)17-31(38)32(40)35-19-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,14-16,21,25,28-29,31H,12-13,17-20,34H2,1H3,(H,35,40)/t28-,31-/m0/s1
InChIKeyPZZNYPKBAWLPAM-IZEXYCQBSA-N
XLogP4.33
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.33
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)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (CID 155561184) is (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide is Cc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN.
What is the InChIKey of (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is PZZNYPKBAWLPAM-IZEXYCQBSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-22-16-26(14-15-27(22)18-34)33(41)38-20-28(39-21-30(36-37-39)25-12-13-25)17-31(38)32(40)35-19-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,14-16,21,25,28-29,31H,12-13,17-20,34H2,1H3,(H,35,40)/t28-,31-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 4.33, 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)-3-methylbenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155561184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).