[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate

C25H38N2O8S — CID 163402232

IUPAC[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate
SMILESC[C@@H](COS(C)(=O)=O)O[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O8S/c1-16(14-33-36(6,30)31)34-22-15-32-21(13-20(22)26-24(29)35-25(3,4)5)23(28)27-12-11-18-9-7-8-10-19(18)17(27)2/h7-10,16-17,20-22H,11-15H2,1-6H3,(H,26,29)/t16-,17-,20-,21+,22-/m0/s1
InChIKeyCPWJLGFCYGKDPC-BVKOHWRASA-N
MW526.65 g/mol
LogP2.56
Rot. Bonds7

About [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate

[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate (PubChem CID 163402232) has the molecular formula C25H38N2O8S and a molecular weight of 526.65 g/mol. Its IUPAC name is [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate
PubChem CID163402232
Molecular FormulaC25H38N2O8S
Molecular Weight526.65 g/mol
Exact Mass526.23
IUPAC Name[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate
SMILESC[C@@H](COS(C)(=O)=O)O[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O8S/c1-16(14-33-36(6,30)31)34-22-15-32-21(13-20(22)26-24(29)35-25(3,4)5)23(28)27-12-11-18-9-7-8-10-19(18)17(27)2/h7-10,16-17,20-22H,11-15H2,1-6H3,(H,26,29)/t16-,17-,20-,21+,22-/m0/s1
InChIKeyCPWJLGFCYGKDPC-BVKOHWRASA-N
XLogP2.56
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate with MolForge

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Related Compounds

tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate
CID 167111515
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401801
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401869
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2R)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401802
tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 167111676
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamate
CID 163402416
tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate
CID 167111423
tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
CID 163402434
tert-butyl N-[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 163401762
[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111435
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid
CID 174158020

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate?
The IUPAC name of [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate (CID 163402232) is [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate is C[C@@H](COS(C)(=O)=O)O[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate?
The InChIKey is CPWJLGFCYGKDPC-BVKOHWRASA-N. The full InChI is InChI=1S/C25H38N2O8S/c1-16(14-33-36(6,30)31)34-22-15-32-21(13-20(22)26-24(29)35-25(3,4)5)23(28)27-12-11-18-9-7-8-10-19(18)17(27)2/h7-10,16-17,20-22H,11-15H2,1-6H3,(H,26,29)/t16-,17-,20-,21+,22-/m0/s1.
What are the key properties of [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate?
[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate has a molecular weight of 526.65 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate is sourced from PubChem (CID 163402232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).