tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate

C43H70N6O18 — CID 129288325

IUPACtert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate
SMILESC[C@@H]([C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC(O)CO)O2)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C[C@H]1NC(=O)CCNC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C43H70N6O18/c1-25(48(8)41(58)67-43(5,6)7)34(54)38(61-19-18-50)65-37-30(46-32(53)16-17-45-39(56)66-42(2,3)4)20-31(47-40(57)62-24-26-12-14-27(15-13-26)49(59)60)36(35(37)55)64-33-11-9-10-29(63-33)22-44-21-28(52)23-51/h10,12-15,25,28,30-31,33-38,44,50-52,54-55H,9,11,16-24H2,1-8H3,(H,45,56)(H,46,53)(H,47,57)/t25-,28?,30+,31-,33+,34+,35-,36+,37-,38+/m0/s1
InChIKeyWNBRVIGZZGQJGI-CHYSZIJFSA-N
MW959.06 g/mol
LogP1.04
Rot. Bonds23

About tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate (PubChem CID 129288325) has the molecular formula C43H70N6O18 and a molecular weight of 959.06 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate
PubChem CID129288325
Molecular FormulaC43H70N6O18
Molecular Weight959.06 g/mol
Exact Mass958.47
IUPAC Nametert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate
SMILESC[C@@H]([C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC(O)CO)O2)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C[C@H]1NC(=O)CCNC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C43H70N6O18/c1-25(48(8)41(58)67-43(5,6)7)34(54)38(61-19-18-50)65-37-30(46-32(53)16-17-45-39(56)66-42(2,3)4)20-31(47-40(57)62-24-26-12-14-27(15-13-26)49(59)60)36(35(37)55)64-33-11-9-10-29(63-33)22-44-21-28(52)23-51/h10,12-15,25,28,30-31,33-38,44,50-52,54-55H,9,11,16-24H2,1-8H3,(H,45,56)(H,46,53)(H,47,57)/t25-,28?,30+,31-,33+,34+,35-,36+,37-,38+/m0/s1
InChIKeyWNBRVIGZZGQJGI-CHYSZIJFSA-N
XLogP1.04
TPSA328.54 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.06
LogP ≤ 51.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate (CID 129288325) is tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate is C[C@@H]([C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC(O)CO)O2)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C[C@H]1NC(=O)CCNC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?
The InChIKey is WNBRVIGZZGQJGI-CHYSZIJFSA-N. The full InChI is InChI=1S/C43H70N6O18/c1-25(48(8)41(58)67-43(5,6)7)34(54)38(61-19-18-50)65-37-30(46-32(53)16-17-45-39(56)66-42(2,3)4)20-31(47-40(57)62-24-26-12-14-27(15-13-26)49(59)60)36(35(37)55)64-33-11-9-10-29(63-33)22-44-21-28(52)23-51/h10,12-15,25,28,30-31,33-38,44,50-52,54-55H,9,11,16-24H2,1-8H3,(H,45,56)(H,46,53)(H,47,57)/t25-,28?,30+,31-,33+,34+,35-,36+,37-,38+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate has a molecular weight of 959.06 g/mol, XLogP of 1.04, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 129288325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).