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

C28H32N6O3 — CID 155546465

IUPAC(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)ccc1CN
InChIInChI=1S/C28H32N6O3/c1-37-26-11-19(9-10-20(26)14-29)28(36)33-15-21(34-16-24(31-32-34)18-7-8-18)12-25(33)27(35)30-23-13-22(23)17-5-3-2-4-6-17/h2-6,9-11,16,18,21-23,25H,7-8,12-15,29H2,1H3,(H,30,35)/t21-,22+,23-,25-/m0/s1
InChIKeyWACYIZDLHZRJIP-AANQFLQQSA-N
MW500.60 g/mol
LogP2.75
Rot. Bonds8

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 155546465) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID155546465
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)ccc1CN
InChIInChI=1S/C28H32N6O3/c1-37-26-11-19(9-10-20(26)14-29)28(36)33-15-21(34-16-24(31-32-34)18-7-8-18)12-25(33)27(35)30-23-13-22(23)17-5-3-2-4-6-17/h2-6,9-11,16,18,21-23,25H,7-8,12-15,29H2,1H3,(H,30,35)/t21-,22+,23-,25-/m0/s1
InChIKeyWACYIZDLHZRJIP-AANQFLQQSA-N
XLogP2.75
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.75
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-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide (CID 155546465) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]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-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide is COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2C[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-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is WACYIZDLHZRJIP-AANQFLQQSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-37-26-11-19(9-10-20(26)14-29)28(36)33-15-21(34-16-24(31-32-34)18-7-8-18)12-25(33)27(35)30-23-13-22(23)17-5-3-2-4-6-17/h2-6,9-11,16,18,21-23,25H,7-8,12-15,29H2,1H3,(H,30,35)/t21-,22+,23-,25-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.75, 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-phenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155546465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).