benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

C24H27N3O4 — CID 101046018

IUPACbenzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
SMILESO=C(N[C@@H]1CC[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-22(25-15-17-7-3-1-4-8-17)21-14-12-19-11-13-20(23(29)27(19)21)26-24(30)31-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,25,28)(H,26,30)/t19-,20-,21+/m1/s1
InChIKeyLCGMKXGDHKSKPA-NJYVYQBISA-N
MW421.50 g/mol
LogP2.75
Rot. Bonds6

About benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (PubChem CID 101046018) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
PubChem CID101046018
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namebenzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
SMILESO=C(N[C@@H]1CC[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-22(25-15-17-7-3-1-4-8-17)21-14-12-19-11-13-20(23(29)27(19)21)26-24(30)31-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,25,28)(H,26,30)/t19-,20-,21+/m1/s1
InChIKeyLCGMKXGDHKSKPA-NJYVYQBISA-N
XLogP2.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
[(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
(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701
(3S,6S,9aS)-N-benzyl-6-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900699
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11246352
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11451372
(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 143082784
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873112
benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 102161990

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
The IUPAC name of benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (CID 101046018) is benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is O=C(N[C@@H]1CC[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
The InChIKey is LCGMKXGDHKSKPA-NJYVYQBISA-N. The full InChI is InChI=1S/C24H27N3O4/c28-22(25-15-17-7-3-1-4-8-17)21-14-12-19-11-13-20(23(29)27(19)21)26-24(30)31-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,25,28)(H,26,30)/t19-,20-,21+/m1/s1.
What are the key properties of benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is sourced from PubChem (CID 101046018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).