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

C36H64N6O12 — CID 146745872

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C[C@H](N)C(C3OC(CNCC4CC4)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C36H64N6O12/c1-34(2,3)53-32(47)40-16-23(43)30(46)41-22-13-21(38)24(27-20(37)12-11-19(51-27)15-39-14-18-9-10-18)25(44)28(22)52-31-26(45)29(36(7,49)17-50-31)42(8)33(48)54-35(4,5)6/h11,18,20-29,31,39,43-45,49H,9-10,12-17,37-38H2,1-8H3,(H,40,47)(H,41,46)/t20-,21+,22-,23+,24?,25+,26-,27?,28+,29-,31-,36+/m1/s1
InChIKeyRLZQIMHOLDTQST-NAPZJTDUSA-N
MW772.94 g/mol
LogP-0.85
Rot. Bonds12

About 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

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 (PubChem CID 146745872) has the molecular formula C36H64N6O12 and a molecular weight of 772.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146745872
Molecular FormulaC36H64N6O12
Molecular Weight772.94 g/mol
Exact Mass772.46
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C[C@H](N)C(C3OC(CNCC4CC4)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C36H64N6O12/c1-34(2,3)53-32(47)40-16-23(43)30(46)41-22-13-21(38)24(27-20(37)12-11-19(51-27)15-39-14-18-9-10-18)25(44)28(22)52-31-26(45)29(36(7,49)17-50-31)42(8)33(48)54-35(4,5)6/h11,18,20-29,31,39,43-45,49H,9-10,12-17,37-38H2,1-8H3,(H,40,47)(H,41,46)/t20-,21+,22-,23+,24?,25+,26-,27?,28+,29-,31-,36+/m1/s1
InChIKeyRLZQIMHOLDTQST-NAPZJTDUSA-N
XLogP-0.85
TPSA269.65 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 5-0.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 155171901
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)-3-[(3R)-3-amino-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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 89416008
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)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[(2R,3R)-6-[(2-hydroxyethylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 88866234
tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(3R)-6-[(2-hydroxyethylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 89416012
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-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 88865904
tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 89080998
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-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 129288179
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 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 88865988
tert-butyl 4-[[[(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-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
CID 89415955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C[C@H](N)C(C3OC(CNCC4CC4)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is RLZQIMHOLDTQST-NAPZJTDUSA-N. The full InChI is InChI=1S/C36H64N6O12/c1-34(2,3)53-32(47)40-16-23(43)30(46)41-22-13-21(38)24(27-20(37)12-11-19(51-27)15-39-14-18-9-10-18)25(44)28(22)52-31-26(45)29(36(7,49)17-50-31)42(8)33(48)54-35(4,5)6/h11,18,20-29,31,39,43-45,49H,9-10,12-17,37-38H2,1-8H3,(H,40,47)(H,41,46)/t20-,21+,22-,23+,24?,25+,26-,27?,28+,29-,31-,36+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 772.94 g/mol, XLogP of -0.85, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146745872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).