(2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide

C19H29N3O4 — CID 168742957

IUPAC(2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1cccc(OC)c1OC(C)(C)C
InChIInChI=1S/C19H29N3O4/c1-6-21-17(23)14-10-12(20)11-22(14)18(24)13-8-7-9-15(25-5)16(13)26-19(2,3)4/h7-9,12,14H,6,10-11,20H2,1-5H3,(H,21,23)/t12-,14+/m1/s1
InChIKeyLKRIATMBOGUZBJ-OCCSQVGLSA-N
MW363.46 g/mol
LogP1.55
Rot. Bonds5

About (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 168742957) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide
PubChem CID168742957
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1cccc(OC)c1OC(C)(C)C
InChIInChI=1S/C19H29N3O4/c1-6-21-17(23)14-10-12(20)11-22(14)18(24)13-8-7-9-15(25-5)16(13)26-19(2,3)4/h7-9,12,14H,6,10-11,20H2,1-5H3,(H,21,23)/t12-,14+/m1/s1
InChIKeyLKRIATMBOGUZBJ-OCCSQVGLSA-N
XLogP1.55
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide (CID 168742957) is (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1cccc(OC)c1OC(C)(C)C.
What is the InChIKey of (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is LKRIATMBOGUZBJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-6-21-17(23)14-10-12(20)11-22(14)18(24)13-8-7-9-15(25-5)16(13)26-19(2,3)4/h7-9,12,14H,6,10-11,20H2,1-5H3,(H,21,23)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-ethyl-1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168742957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).