(2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide

C20H28N6O2 — CID 56759331

IUPAC(2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](n2cc(C(C)(C)NC(=O)c3ccccc3C)nn2)CN1
InChIInChI=1S/C20H28N6O2/c1-5-21-19(28)16-10-14(11-22-16)26-12-17(24-25-26)20(3,4)23-18(27)15-9-7-6-8-13(15)2/h6-9,12,14,16,22H,5,10-11H2,1-4H3,(H,21,28)(H,23,27)/t14-,16-/m0/s1
InChIKeyZEUCCHZUWANUIG-HOCLYGCPSA-N
MW384.48 g/mol
LogP1.29
Rot. Bonds6

About (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 56759331) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID56759331
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](n2cc(C(C)(C)NC(=O)c3ccccc3C)nn2)CN1
InChIInChI=1S/C20H28N6O2/c1-5-21-19(28)16-10-14(11-22-16)26-12-17(24-25-26)20(3,4)23-18(27)15-9-7-6-8-13(15)2/h6-9,12,14,16,22H,5,10-11H2,1-4H3,(H,21,28)(H,23,27)/t14-,16-/m0/s1
InChIKeyZEUCCHZUWANUIG-HOCLYGCPSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide (CID 56759331) is (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](n2cc(C(C)(C)NC(=O)c3ccccc3C)nn2)CN1.
What is the InChIKey of (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZEUCCHZUWANUIG-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-5-21-19(28)16-10-14(11-22-16)26-12-17(24-25-26)20(3,4)23-18(27)15-9-7-6-8-13(15)2/h6-9,12,14,16,22H,5,10-11H2,1-4H3,(H,21,28)(H,23,27)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56759331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).