[3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate

C27H44N3O7P — CID 20624775

IUPAC[3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate
SMILESCCC(NC(=O)c1cccc(OP(=O)(O)O)c1C)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C27H44N3O7P/c1-6-21(28-25(32)20-12-9-13-24(17(20)2)37-38(34,35)36)23(31)16-30-15-19-11-8-7-10-18(19)14-22(30)26(33)29-27(3,4)5/h9,12-13,18-19,21-23,31H,6-8,10-11,14-16H2,1-5H3,(H,28,32)(H,29,33)(H2,34,35,36)
InChIKeyWQEZOWIVTGBRMP-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.13
Rot. Bonds9

About [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate

[3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate (PubChem CID 20624775) has the molecular formula C27H44N3O7P and a molecular weight of 553.64 g/mol. Its IUPAC name is [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate
PubChem CID20624775
Molecular FormulaC27H44N3O7P
Molecular Weight553.64 g/mol
Exact Mass553.29
IUPAC Name[3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate
SMILESCCC(NC(=O)c1cccc(OP(=O)(O)O)c1C)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C27H44N3O7P/c1-6-21(28-25(32)20-12-9-13-24(17(20)2)37-38(34,35)36)23(31)16-30-15-19-11-8-7-10-18(19)14-22(30)26(33)29-27(3,4)5/h9,12-13,18-19,21-23,31H,6-8,10-11,14-16H2,1-5H3,(H,28,32)(H,29,33)(H2,34,35,36)
InChIKeyWQEZOWIVTGBRMP-UHFFFAOYSA-N
XLogP3.13
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate with MolForge

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Related Compounds

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59918692
(3S,4aR,8aR)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380025
(3R,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380026
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 5279250
(4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 12047302
N-tert-butyl-2-[(2R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 121366724
(6S)-N-tert-butyl-5-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]pentyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59964823
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
CID 91826470
(3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid
CID 175083567
[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 46779924
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
tert-butyl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate?
The IUPAC name of [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate (CID 20624775) is [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate.
What is the SMILES notation for [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate?
The canonical SMILES for [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate is CCC(NC(=O)c1cccc(OP(=O)(O)O)c1C)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C.
What is the InChIKey of [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate?
The InChIKey is WQEZOWIVTGBRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N3O7P/c1-6-21(28-25(32)20-12-9-13-24(17(20)2)37-38(34,35)36)23(31)16-30-15-19-11-8-7-10-18(19)14-22(30)26(33)29-27(3,4)5/h9,12-13,18-19,21-23,31H,6-8,10-11,14-16H2,1-5H3,(H,28,32)(H,29,33)(H2,34,35,36).
What are the key properties of [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate?
[3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate has a molecular weight of 553.64 g/mol, XLogP of 3.13, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate is sourced from PubChem (CID 20624775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).