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

C27H32N6O3 — CID 155554542

IUPAC(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCCc2ccccc2)ccc1CN
InChIInChI=1S/C27H32N6O3/c1-36-25-13-20(9-10-21(25)15-28)27(35)32-16-22(33-17-23(30-31-33)19-7-8-19)14-24(32)26(34)29-12-11-18-5-3-2-4-6-18/h2-6,9-10,13,17,19,22,24H,7-8,11-12,14-16,28H2,1H3,(H,29,34)/t22-,24-/m0/s1
InChIKeyCYEYRTLTAZPJTL-UPVQGACJSA-N
MW488.59 g/mol
LogP2.44
Rot. Bonds9

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 155554542) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID155554542
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCCc2ccccc2)ccc1CN
InChIInChI=1S/C27H32N6O3/c1-36-25-13-20(9-10-21(25)15-28)27(35)32-16-22(33-17-23(30-31-33)19-7-8-19)14-24(32)26(34)29-12-11-18-5-3-2-4-6-18/h2-6,9-10,13,17,19,22,24H,7-8,11-12,14-16,28H2,1H3,(H,29,34)/t22-,24-/m0/s1
InChIKeyCYEYRTLTAZPJTL-UPVQGACJSA-N
XLogP2.44
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.44
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-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 155554542) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide is COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCCc2ccccc2)ccc1CN.
What is the InChIKey of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is CYEYRTLTAZPJTL-UPVQGACJSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-36-25-13-20(9-10-21(25)15-28)27(35)32-16-22(33-17-23(30-31-33)19-7-8-19)14-24(32)26(34)29-12-11-18-5-3-2-4-6-18/h2-6,9-10,13,17,19,22,24H,7-8,11-12,14-16,28H2,1H3,(H,29,34)/t22-,24-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 2.44, 9 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-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155554542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).