tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C31H54N2O9 — CID 91178290

IUPACtert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCC1CC=C(CNCC2CC2)OC1OC1C(C)CC(C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O
InChIInChI=1S/C31H54N2O9/c1-17-9-12-21(15-32-14-20-10-11-20)39-27(17)40-24-18(2)13-19(3)25(22(24)34)41-28-23(35)26(31(7,37)16-38-28)33(8)29(36)42-30(4,5)6/h12,17-20,22-28,32,34-35,37H,9-11,13-16H2,1-8H3
InChIKeyCEFKAXLMKUAWMW-UHFFFAOYSA-N
MW598.78 g/mol
LogP2.76
Rot. Bonds9

About tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 91178290) has the molecular formula C31H54N2O9 and a molecular weight of 598.78 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
PubChem CID91178290
Molecular FormulaC31H54N2O9
Molecular Weight598.78 g/mol
Exact Mass598.38
IUPAC Nametert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCC1CC=C(CNCC2CC2)OC1OC1C(C)CC(C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O
InChIInChI=1S/C31H54N2O9/c1-17-9-12-21(15-32-14-20-10-11-20)39-27(17)40-24-18(2)13-19(3)25(22(24)34)41-28-23(35)26(31(7,37)16-38-28)33(8)29(36)42-30(4,5)6/h12,17-20,22-28,32,34-35,37H,9-11,13-16H2,1-8H3
InChIKeyCEFKAXLMKUAWMW-UHFFFAOYSA-N
XLogP2.76
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.78
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate
CID 161456093
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-4-amino-3-[(2R,3R)-3-amino-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 146745872
tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate
CID 59284856
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(cyclopropylmethylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 59284794
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 59284826
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 59284988
tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
CID 59284872
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxypropylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 164823032
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 126745340
tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 59284829
tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 91030793
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 59284963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 91178290) is tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CC1CC=C(CNCC2CC2)OC1OC1C(C)CC(C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O.
What is the InChIKey of tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The InChIKey is CEFKAXLMKUAWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O9/c1-17-9-12-21(15-32-14-20-10-11-20)39-27(17)40-24-18(2)13-19(3)25(22(24)34)41-28-23(35)26(31(7,37)16-38-28)33(8)29(36)42-30(4,5)6/h12,17-20,22-28,32,34-35,37H,9-11,13-16H2,1-8H3.
What are the key properties of tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 598.78 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[6-[(cyclopropylmethylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 91178290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).