(4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate

C38H55N5O9 — CID 91577960

IUPAC(4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate
SMILESCNC1C(O)C(OC2C(N)CC(N)C(C3OC(CNC(=O)OCc4ccc(C)cc4)=CCC3NC(=O)OCc3ccc(C)cc3)C2C)OCC1(C)O
InChIInChI=1S/C38H55N5O9/c1-21-6-10-24(11-7-21)18-48-36(45)42-17-26-14-15-29(43-37(46)49-19-25-12-8-22(2)9-13-25)33(51-26)30-23(3)32(28(40)16-27(30)39)52-35-31(44)34(41-5)38(4,47)20-50-35/h6-14,23,27-35,41,44,47H,15-20,39-40H2,1-5H3,(H,42,45)(H,43,46)
InChIKeyDWGCWYKMJRODTP-UHFFFAOYSA-N
MW725.88 g/mol
LogP2.25
Rot. Bonds11

About (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate

(4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate (PubChem CID 91577960) has the molecular formula C38H55N5O9 and a molecular weight of 725.88 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate
PubChem CID91577960
Molecular FormulaC38H55N5O9
Molecular Weight725.88 g/mol
Exact Mass725.40
IUPAC Name(4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate
SMILESCNC1C(O)C(OC2C(N)CC(N)C(C3OC(CNC(=O)OCc4ccc(C)cc4)=CCC3NC(=O)OCc3ccc(C)cc3)C2C)OCC1(C)O
InChIInChI=1S/C38H55N5O9/c1-21-6-10-24(11-7-21)18-48-36(45)42-17-26-14-15-29(43-37(46)49-19-25-12-8-22(2)9-13-25)33(51-26)30-23(3)32(28(40)16-27(30)39)52-35-31(44)34(41-5)38(4,47)20-50-35/h6-14,23,27-35,41,44,47H,15-20,39-40H2,1-5H3,(H,42,45)(H,43,46)
InChIKeyDWGCWYKMJRODTP-UHFFFAOYSA-N
XLogP2.25
TPSA208.88 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 52.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate with MolForge

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Related Compounds

(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 163425660
N-[[(2R,3S)-3-acetamido-2-[(1R,2R,3S,4R,6S)-6-acetamido-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methyl]acetamide
CID 11028213
N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
CID 129288601
(4-nitrophenyl)methyl N-[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)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]methyl]carbamate
CID 147513306
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(hydrazinylmethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 90672134
(4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 159869090
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
2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 91202111
(2R,3S,4R,5R)-2-[(1R,2R,3R,4S,6R)-4,6-diamino-3-[[(2R,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 125463018
(2R,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 94865131
(2R,3S,4R,5R)-2-[(1R,2R,3R,4S,6R)-4,6-diamino-3-[[(2R,3S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 125463019
(2R,3S,4R,5R)-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[[(2R,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 162995156

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?
The IUPAC name of (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate (CID 91577960) is (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate.
What is the SMILES notation for (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?
The canonical SMILES for (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate is CNC1C(O)C(OC2C(N)CC(N)C(C3OC(CNC(=O)OCc4ccc(C)cc4)=CCC3NC(=O)OCc3ccc(C)cc3)C2C)OCC1(C)O.
What is the InChIKey of (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?
The InChIKey is DWGCWYKMJRODTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O9/c1-21-6-10-24(11-7-21)18-48-36(45)42-17-26-14-15-29(43-37(46)49-19-25-12-8-22(2)9-13-25)33(51-26)30-23(3)32(28(40)16-27(30)39)52-35-31(44)34(41-5)38(4,47)20-50-35/h6-14,23,27-35,41,44,47H,15-20,39-40H2,1-5H3,(H,42,45)(H,43,46).
What are the key properties of (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?
(4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate has a molecular weight of 725.88 g/mol, XLogP of 2.25, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[[2-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-methylcyclohexyl]-3-[(4-methylphenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate is sourced from PubChem (CID 91577960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).