(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide

C20H27N5O3 — CID 58709557

IUPAC(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1cc(-c2ccccc2)n(CC(C)C)n1
InChIInChI=1S/C20H27N5O3/c1-13(2)12-25-17(14-7-5-4-6-8-14)9-15(24-25)10-19(27)23-16(11-18(21)26)20(28)22-3/h4-9,13,16H,10-12H2,1-3H3,(H2,21,26)(H,22,28)(H,23,27)/t16-/m0/s1
InChIKeyOHOIIZWMTHHKDS-INIZCTEOSA-N
MW385.47 g/mol
LogP0.85
Rot. Bonds9

About (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide

(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide (PubChem CID 58709557) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide
PubChem CID58709557
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1cc(-c2ccccc2)n(CC(C)C)n1
InChIInChI=1S/C20H27N5O3/c1-13(2)12-25-17(14-7-5-4-6-8-14)9-15(24-25)10-19(27)23-16(11-18(21)26)20(28)22-3/h4-9,13,16H,10-12H2,1-3H3,(H2,21,26)(H,22,28)(H,23,27)/t16-/m0/s1
InChIKeyOHOIIZWMTHHKDS-INIZCTEOSA-N
XLogP0.85
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]methanol
CID 83500409
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide
CID 58709545
(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 162183869
(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide
CID 58709539
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
(2S)-N-methyl-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]butanediamide
CID 58709460
(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide
CID 58709586
phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 41329856
(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 161154482
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetamide
CID 40895953
methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide
CID 160909919

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide?
The IUPAC name of (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide (CID 58709557) is (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide?
The canonical SMILES for (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide is CNC(=O)[C@H](CC(N)=O)NC(=O)Cc1cc(-c2ccccc2)n(CC(C)C)n1.
What is the InChIKey of (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide?
The InChIKey is OHOIIZWMTHHKDS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13(2)12-25-17(14-7-5-4-6-8-14)9-15(24-25)10-19(27)23-16(11-18(21)26)20(28)22-3/h4-9,13,16H,10-12H2,1-3H3,(H2,21,26)(H,22,28)(H,23,27)/t16-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide?
(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide has a molecular weight of 385.47 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide is sourced from PubChem (CID 58709557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).