(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide

C21H32N4O2 — CID 44590212

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
SMILESCCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1
InChIInChI=1S/C21H32N4O2/c1-2-6-18(22)20(26)24-16-9-10-17-11-12-19(25(17)14-16)21(27)23-13-15-7-4-3-5-8-15/h3-5,7-8,16-19H,2,6,9-14,22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-,19-/m0/s1
InChIKeyPUZRGXWUJLPLHL-VJANTYMQSA-N
MW372.51 g/mol
LogP1.54
Rot. Bonds7

About (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide

(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide (PubChem CID 44590212) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
PubChem CID44590212
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
SMILESCCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1
InChIInChI=1S/C21H32N4O2/c1-2-6-18(22)20(26)24-16-9-10-17-11-12-19(25(17)14-16)21(27)23-13-15-7-4-3-5-8-15/h3-5,7-8,16-19H,2,6,9-14,22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-,19-/m0/s1
InChIKeyPUZRGXWUJLPLHL-VJANTYMQSA-N
XLogP1.54
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide with MolForge

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Related Compounds

(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
CID 44590215
2-amino-N-benzylpentanamide
CID 11020044
(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
(2S)-2-amino-N-[(3S,5S)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-phenylpropanamide
CID 124693344
(2S)-2-amino-N-(4-methylcyclohexyl)-4-phenylbutanamide
CID 104983814
N,1-dibenzyl-5-ethylpyrrolidine-2-carboxamide
CID 77403412
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)-4-phenylbutanamide
CID 114928005
2-amino-N-(2-benzylcyclohexyl)pentanamide;hydrochloride
CID 119317652
[(2S)-1-[[(3S,6S,8aS)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]azanium chloride
CID 11326884
6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 74960707
(3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 59207961

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
The IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide (CID 44590212) is (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide.
What is the SMILES notation for (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
The canonical SMILES for (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide is CCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1.
What is the InChIKey of (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
The InChIKey is PUZRGXWUJLPLHL-VJANTYMQSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-2-6-18(22)20(26)24-16-9-10-17-11-12-19(25(17)14-16)21(27)23-13-15-7-4-3-5-8-15/h3-5,7-8,16-19H,2,6,9-14,22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide is sourced from PubChem (CID 44590212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).