[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone

C29H34N6O3 — CID 155557358

IUPAC[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C2)ccc1CN
InChIInChI=1S/C29H34N6O3/c1-38-27-13-21(9-10-22(27)15-30)28(36)34-17-24(35-18-25(31-32-35)20-7-8-20)14-26(34)29(37)33-12-11-23(16-33)19-5-3-2-4-6-19/h2-6,9-10,13,18,20,23-24,26H,7-8,11-12,14-17,30H2,1H3/t23-,24+,26+/m1/s1
InChIKeyUOZIVEGXVLHOBN-USZFVNFHSA-N
MW514.63 g/mol
LogP3.09
Rot. Bonds7

About [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone

[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 155557358) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
PubChem CID155557358
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C2)ccc1CN
InChIInChI=1S/C29H34N6O3/c1-38-27-13-21(9-10-22(27)15-30)28(36)34-17-24(35-18-25(31-32-35)20-7-8-20)14-26(34)29(37)33-12-11-23(16-33)19-5-3-2-4-6-19/h2-6,9-10,13,18,20,23-24,26H,7-8,11-12,14-17,30H2,1H3/t23-,24+,26+/m1/s1
InChIKeyUOZIVEGXVLHOBN-USZFVNFHSA-N
XLogP3.09
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
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)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone (CID 155557358) is [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone is COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C2)ccc1CN.
What is the InChIKey of [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is UOZIVEGXVLHOBN-USZFVNFHSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-38-27-13-21(9-10-22(27)15-30)28(36)34-17-24(35-18-25(31-32-35)20-7-8-20)14-26(34)29(37)33-12-11-23(16-33)19-5-3-2-4-6-19/h2-6,9-10,13,18,20,23-24,26H,7-8,11-12,14-17,30H2,1H3/t23-,24+,26+/m1/s1.
What are the key properties of [(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 514.63 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 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)pyrrolidin-2-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 155557358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).