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

C31H38N6O3 — CID 121488127

IUPAC(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN
InChIInChI=1S/C31H38N6O3/c1-40-29-15-22(13-14-23(29)17-32)31(39)36-18-24(37-19-27(34-35-37)21-11-12-21)16-28(36)30(38)33-26-10-6-5-9-25(26)20-7-3-2-4-8-20/h2-4,7-8,13-15,19,21,24-26,28H,5-6,9-12,16-18,32H2,1H3,(H,33,38)/t24-,25+,26-,28-/m0/s1
InChIKeyAYVQDWAWTUYBGU-RVUATISTSA-N
MW542.68 g/mol
LogP3.92
Rot. Bonds8

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 121488127) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
PubChem CID121488127
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN
InChIInChI=1S/C31H38N6O3/c1-40-29-15-22(13-14-23(29)17-32)31(39)36-18-24(37-19-27(34-35-37)21-11-12-21)16-28(36)30(38)33-26-10-6-5-9-25(26)20-7-3-2-4-8-20/h2-4,7-8,13-15,19,21,24-26,28H,5-6,9-12,16-18,32H2,1H3,(H,33,38)/t24-,25+,26-,28-/m0/s1
InChIKeyAYVQDWAWTUYBGU-RVUATISTSA-N
XLogP3.92
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide (CID 121488127) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide is COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN.
What is the InChIKey of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is AYVQDWAWTUYBGU-RVUATISTSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-40-29-15-22(13-14-23(29)17-32)31(39)36-18-24(37-19-27(34-35-37)21-11-12-21)16-28(36)30(38)33-26-10-6-5-9-25(26)20-7-3-2-4-8-20/h2-4,7-8,13-15,19,21,24-26,28H,5-6,9-12,16-18,32H2,1H3,(H,33,38)/t24-,25+,26-,28-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.92, 8 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-[(1S,2R)-2-phenylcyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121488127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).