(2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C20H28N6O2 — CID 56754553

IUPAC(2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCCc1ccc(C(=O)NC(C)(C)c2cn([C@H]3CN[C@H](C(=O)NC)C3)nn2)cc1
InChIInChI=1S/C20H28N6O2/c1-5-13-6-8-14(9-7-13)18(27)23-20(2,3)17-12-26(25-24-17)15-10-16(22-11-15)19(28)21-4/h6-9,12,15-16,22H,5,10-11H2,1-4H3,(H,21,28)(H,23,27)/t15-,16+/m1/s1
InChIKeyFXROAQKVIXFVOM-CVEARBPZSA-N
MW384.48 g/mol
LogP1.15
Rot. Bonds6

About (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56754553) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56754553
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCCc1ccc(C(=O)NC(C)(C)c2cn([C@H]3CN[C@H](C(=O)NC)C3)nn2)cc1
InChIInChI=1S/C20H28N6O2/c1-5-13-6-8-14(9-7-13)18(27)23-20(2,3)17-12-26(25-24-17)15-10-16(22-11-15)19(28)21-4/h6-9,12,15-16,22H,5,10-11H2,1-4H3,(H,21,28)(H,23,27)/t15-,16+/m1/s1
InChIKeyFXROAQKVIXFVOM-CVEARBPZSA-N
XLogP1.15
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56754553) is (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CCc1ccc(C(=O)NC(C)(C)c2cn([C@H]3CN[C@H](C(=O)NC)C3)nn2)cc1.
What is the InChIKey of (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FXROAQKVIXFVOM-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-5-13-6-8-14(9-7-13)18(27)23-20(2,3)17-12-26(25-24-17)15-10-16(22-11-15)19(28)21-4/h6-9,12,15-16,22H,5,10-11H2,1-4H3,(H,21,28)(H,23,27)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[2-[(4-ethylbenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56754553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).