(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide

C15H28N4O2 — CID 82964536

IUPAC(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC1CCN2CCCC2C1
InChIInChI=1S/C15H28N4O2/c1-10(2)14(16)15(21)17-9-13(20)18-11-5-7-19-6-3-4-12(19)8-11/h10-12,14H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)/t11?,12?,14-/m0/s1
InChIKeyLHHYPMLCHVAIAG-YIZWMMSDSA-N
MW296.42 g/mol
LogP-0.17
Rot. Bonds5

About (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82964536) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82964536
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC1CCN2CCCC2C1
InChIInChI=1S/C15H28N4O2/c1-10(2)14(16)15(21)17-9-13(20)18-11-5-7-19-6-3-4-12(19)8-11/h10-12,14H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)/t11?,12?,14-/m0/s1
InChIKeyLHHYPMLCHVAIAG-YIZWMMSDSA-N
XLogP-0.17
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119854344
(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
CID 82964397
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119854359
3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-methoxypropanamide
CID 106113351
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
CID 107033181
(2S)-2-amino-3-methyl-N-[2-oxo-2-(thiolan-3-ylamino)ethyl]butanamide
CID 113345692
(2S)-2-amino-N-[2-[[(1R)-1-cyclohexylethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82961708
(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962152
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
CID 119854320
2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
CID 107769746
(2R)-2-amino-N-(1-cyclopentylpiperidin-4-yl)propanamide
CID 119846668
(2S)-2-amino-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide (CID 82964536) is (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)NC1CCN2CCCC2C1.
What is the InChIKey of (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is LHHYPMLCHVAIAG-YIZWMMSDSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-10(2)14(16)15(21)17-9-13(20)18-11-5-7-19-6-3-4-12(19)8-11/h10-12,14H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)/t11?,12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 296.42 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82964536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).