tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C39H64FN5O13 — CID 175001663

IUPACtert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)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](O)[C@H](O[C@H]3O[C@H](CNCCF)CC[C@H]3N)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OCc2ccccc2)OC[C@]1(C)O
InChIInChI=1S/C39H64FN5O13/c1-37(2,3)57-35(49)44-26-18-25(43-34(48)52-20-22-12-10-9-11-13-22)30(27(46)29(26)55-32-24(41)15-14-23(54-32)19-42-17-16-40)56-33-28(47)31(39(7,51)21-53-33)45(8)36(50)58-38(4,5)6/h9-13,23-33,42,46-47,51H,14-21,41H2,1-8H3,(H,43,48)(H,44,49)/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,39-/m0/s1
InChIKeySCKRICDUGXVDDQ-GPNGXSPISA-N
MW829.96 g/mol
LogP1.80
Rot. Bonds13

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 175001663) has the molecular formula C39H64FN5O13 and a molecular weight of 829.96 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
PubChem CID175001663
Molecular FormulaC39H64FN5O13
Molecular Weight829.96 g/mol
Exact Mass829.45
IUPAC Nametert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)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](O)[C@H](O[C@H]3O[C@H](CNCCF)CC[C@H]3N)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OCc2ccccc2)OC[C@]1(C)O
InChIInChI=1S/C39H64FN5O13/c1-37(2,3)57-35(49)44-26-18-25(43-34(48)52-20-22-12-10-9-11-13-22)30(27(46)29(26)55-32-24(41)15-14-23(54-32)19-42-17-16-40)56-33-28(47)31(39(7,51)21-53-33)45(8)36(50)58-38(4,5)6/h9-13,23-33,42,46-47,51H,14-21,41H2,1-8H3,(H,43,48)(H,44,49)/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,39-/m0/s1
InChIKeySCKRICDUGXVDDQ-GPNGXSPISA-N
XLogP1.80
TPSA241.86 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.96
LogP ≤ 51.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)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,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 175001663) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)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,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)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,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)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](O)[C@H](O[C@H]3O[C@H](CNCCF)CC[C@H]3N)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OCc2ccccc2)OC[C@]1(C)O.
What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The InChIKey is SCKRICDUGXVDDQ-GPNGXSPISA-N. The full InChI is InChI=1S/C39H64FN5O13/c1-37(2,3)57-35(49)44-26-18-25(43-34(48)52-20-22-12-10-9-11-13-22)30(27(46)29(26)55-32-24(41)15-14-23(54-32)19-42-17-16-40)56-33-28(47)31(39(7,51)21-53-33)45(8)36(50)58-38(4,5)6/h9-13,23-33,42,46-47,51H,14-21,41H2,1-8H3,(H,43,48)(H,44,49)/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,39-/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 829.96 g/mol, XLogP of 1.80, 13 rotatable bonds, 7 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,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 175001663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).