tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate

C39H69N5O13 — CID 138569561

IUPACtert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESC[C@@H]1CO[C@H](O[C@@H]2C[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CCCNC(=O)OC(C)(C)C)[C@H](O)C1
InChIInChI=1S/C39H69N5O13/c1-23-18-28(46)33(51-22-23)54-29-20-30(53-32-25(43-35(49)56-38(5,6)7)14-13-24(52-32)21-40-16-17-45)27(44-36(50)57-39(8,9)10)19-26(29)42-31(47)12-11-15-41-34(48)55-37(2,3)4/h13,23,25-30,32-33,40,45-46H,11-12,14-22H2,1-10H3,(H,41,48)(H,42,47)(H,43,49)(H,44,50)/t23-,25+,26+,27-,28+,29+,30-,32+,33+/m0/s1
InChIKeyKRSDMTWJQUXGLR-HOOITTESSA-N
MW816.00 g/mol
LogP3.08
Rot. Bonds15

About tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 138569561) has the molecular formula C39H69N5O13 and a molecular weight of 816.00 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
PubChem CID138569561
Molecular FormulaC39H69N5O13
Molecular Weight816.00 g/mol
Exact Mass815.49
IUPAC Nametert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESC[C@@H]1CO[C@H](O[C@@H]2C[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CCCNC(=O)OC(C)(C)C)[C@H](O)C1
InChIInChI=1S/C39H69N5O13/c1-23-18-28(46)33(51-22-23)54-29-20-30(53-32-25(43-35(49)56-38(5,6)7)14-13-24(52-32)21-40-16-17-45)27(44-36(50)57-39(8,9)10)19-26(29)42-31(47)12-11-15-41-34(48)55-37(2,3)4/h13,23,25-30,32-33,40,45-46H,11-12,14-22H2,1-10H3,(H,41,48)(H,42,47)(H,43,49)(H,44,50)/t23-,25+,26+,27-,28+,29+,30-,32+,33+/m0/s1
InChIKeyKRSDMTWJQUXGLR-HOOITTESSA-N
XLogP3.08
TPSA233.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.00
LogP ≤ 53.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 138569561) is tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate is C[C@@H]1CO[C@H](O[C@@H]2C[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CCCNC(=O)OC(C)(C)C)[C@H](O)C1.
What is the InChIKey of tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
The InChIKey is KRSDMTWJQUXGLR-HOOITTESSA-N. The full InChI is InChI=1S/C39H69N5O13/c1-23-18-28(46)33(51-22-23)54-29-20-30(53-32-25(43-35(49)56-38(5,6)7)14-13-24(52-32)21-40-16-17-45)27(44-36(50)57-39(8,9)10)19-26(29)42-31(47)12-11-15-41-34(48)55-37(2,3)4/h13,23,25-30,32-33,40,45-46H,11-12,14-22H2,1-10H3,(H,41,48)(H,42,47)(H,43,49)(H,44,50)/t23-,25+,26+,27-,28+,29+,30-,32+,33+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 816.00 g/mol, XLogP of 3.08, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-6-[(2-hydroxyethylamino)methyl]-2-[(1S,2S,4R,5R)-5-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 138569561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).