(2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid

C19H30N4O4 — CID 166057952

IUPAC(2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30N4O4/c1-6-12(2)15(23-16(24)14-11-20-9-10-21-14)17(25)22-13(18(26)27)7-8-19(3,4)5/h9-13,15H,6-8H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13-,15-/m0/s1
InChIKeyJHTHDWFHELVREA-YDHLFZDLSA-N
MW378.47 g/mol
LogP2.02
Rot. Bonds9

About (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid

(2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid (PubChem CID 166057952) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid
PubChem CID166057952
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name(2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30N4O4/c1-6-12(2)15(23-16(24)14-11-20-9-10-21-14)17(25)22-13(18(26)27)7-8-19(3,4)5/h9-13,15H,6-8H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13-,15-/m0/s1
InChIKeyJHTHDWFHELVREA-YDHLFZDLSA-N
XLogP2.02
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid (CID 166057952) is (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid?
The InChIKey is JHTHDWFHELVREA-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-6-12(2)15(23-16(24)14-11-20-9-10-21-14)17(25)22-13(18(26)27)7-8-19(3,4)5/h9-13,15H,6-8H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13-,15-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid?
(2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[[(2S,3S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 166057952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).