(2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C18H30N6O3 — CID 72860771

IUPAC(2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)Cn2nc(C)cc2N)CN1C1CCOCC1
InChIInChI=1S/C18H30N6O3/c1-3-20-18(26)15-9-13(10-23(15)14-4-6-27-7-5-14)21-17(25)11-24-16(19)8-12(2)22-24/h8,13-15H,3-7,9-11,19H2,1-2H3,(H,20,26)(H,21,25)/t13-,15+/m1/s1
InChIKeyYYQPLLVYRJZRGJ-HIFRSBDPSA-N
MW378.48 g/mol
LogP-0.35
Rot. Bonds6

About (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 72860771) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID72860771
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name(2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)Cn2nc(C)cc2N)CN1C1CCOCC1
InChIInChI=1S/C18H30N6O3/c1-3-20-18(26)15-9-13(10-23(15)14-4-6-27-7-5-14)21-17(25)11-24-16(19)8-12(2)22-24/h8,13-15H,3-7,9-11,19H2,1-2H3,(H,20,26)(H,21,25)/t13-,15+/m1/s1
InChIKeyYYQPLLVYRJZRGJ-HIFRSBDPSA-N
XLogP-0.35
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 72860771) is (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NC(=O)Cn2nc(C)cc2N)CN1C1CCOCC1.
What is the InChIKey of (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is YYQPLLVYRJZRGJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-3-20-18(26)15-9-13(10-23(15)14-4-6-27-7-5-14)21-17(25)11-24-16(19)8-12(2)22-24/h8,13-15H,3-7,9-11,19H2,1-2H3,(H,20,26)(H,21,25)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 378.48 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72860771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).