tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate

C26H36N4O5S — CID 123309408

IUPACtert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC1CCC2SCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C26H36N4O5S/c1-15(27-25(34)35-26(2,3)4)22(31)29-19-12-13-21-30(24(19)33)20(14-36-21)23(32)28-18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,15,18-21H,7,9,11-14H2,1-4H3,(H,27,34)(H,28,32)(H,29,31)
InChIKeyLGJAWIMABGALOH-UHFFFAOYSA-N
MW516.66 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate (PubChem CID 123309408) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate
PubChem CID123309408
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Nametert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC1CCC2SCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C26H36N4O5S/c1-15(27-25(34)35-26(2,3)4)22(31)29-19-12-13-21-30(24(19)33)20(14-36-21)23(32)28-18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,15,18-21H,7,9,11-14H2,1-4H3,(H,27,34)(H,28,32)(H,29,31)
InChIKeyLGJAWIMABGALOH-UHFFFAOYSA-N
XLogP2.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 68760399
(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 59415599
methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 138596122
tert-butyl N-[(2S)-1-[[(4S,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126706328
formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 146026924
(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane
CID 165067150
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate
CID 59415601
(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 144636491
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
CID 146026932
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate (CID 123309408) is tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NC1CCC2SCC(C(=O)NC3CCCc4ccccc43)N2C1=O.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate?
The InChIKey is LGJAWIMABGALOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-15(27-25(34)35-26(2,3)4)22(31)29-19-12-13-21-30(24(19)33)20(14-36-21)23(32)28-18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,15,18-21H,7,9,11-14H2,1-4H3,(H,27,34)(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate has a molecular weight of 516.66 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 123309408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).