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

C33H36N6O3 — CID 146680900

IUPAC(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIInChI=1S/C33H36N6O3/c1-42-31-16-25(14-15-26(31)18-34)33(41)38-20-27(39-21-29(36-37-39)24-12-13-24)17-30(38)32(40)35-19-28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,14-16,21,24,27-28,30H,12-13,17-20,34H2,1H3,(H,35,40)/t27-,30-/m0/s1
InChIKeyZXPHIYQTYJUUQW-FIBWVYCGSA-N
MW564.69 g/mol
LogP4.03
Rot. Bonds10

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (PubChem CID 146680900) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
PubChem CID146680900
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIInChI=1S/C33H36N6O3/c1-42-31-16-25(14-15-26(31)18-34)33(41)38-20-27(39-21-29(36-37-39)24-12-13-24)17-30(38)32(40)35-19-28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,14-16,21,24,27-28,30H,12-13,17-20,34H2,1H3,(H,35,40)/t27-,30-/m0/s1
InChIKeyZXPHIYQTYJUUQW-FIBWVYCGSA-N
XLogP4.03
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2~{s},4~{s})-1-[4-(Aminomethyl)-3-Methoxy-Phenyl]carbonyl-4-(4-Cyclopropyl-1,2,3-Triazol-1-Yl)-~{n}-[(1~{s},2~{r})-2-Phenylcyclohexyl]pyrrolidine-2-Carboxamide
CID 121488127
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]benzamide
CID 44218488
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide
CID 53379044
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155531857
[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 155537382
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155546465
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 155554542
[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
CID 155557358
N-[2-[1-[2-[[(1S)-1-benzyl-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]triazol-4-yl]phenyl]benzamide
CID 155924292
N-[2-[1-[2-[[(1S)-1-benzyl-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]triazol-4-yl]phenyl]-2-methoxy-benzamide
CID 155924305
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-methylpyrrolidine-2-carboxamide
CID 155526172
N-[3-[1-[2-[[(1S)-1-benzyl-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]triazol-4-yl]phenyl]-2-methoxy-benzamide
CID 155924306

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (CID 146680900) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide is COc1cc(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-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZXPHIYQTYJUUQW-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-42-31-16-25(14-15-26(31)18-34)33(41)38-20-27(39-21-29(36-37-39)24-12-13-24)17-30(38)32(40)35-19-28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,14-16,21,24,27-28,30H,12-13,17-20,34H2,1H3,(H,35,40)/t27-,30-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146680900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).