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

C50H72N8O21 — CID 89416012

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](C3OC(CNCCO)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O
InChIInChI=1S/C50H72N8O21/c1-48(2,3)78-44(64)52-23-35(60)42(63)53-34-21-33(55-46(66)74-25-28-11-15-30(16-12-28)58(71)72)36(37(61)40(34)77-43-38(62)41(50(7,68)26-75-43)56(8)47(67)79-49(4,5)6)39-32(18-17-31(76-39)22-51-19-20-59)54-45(65)73-24-27-9-13-29(14-10-27)57(69)70/h9-17,32-41,43,51,59-62,68H,18-26H2,1-8H3,(H,52,64)(H,53,63)(H,54,65)(H,55,66)/t32-,33+,34-,35+,36-,37+,38-,39?,40+,41-,43-,50+/m1/s1
InChIKeyGXXWLQLNRROAGG-CTTBWZRJSA-N
MW1121.16 g/mol
LogP1.49
Rot. Bonds20

About 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

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 (PubChem CID 89416012) has the molecular formula C50H72N8O21 and a molecular weight of 1121.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID89416012
Molecular FormulaC50H72N8O21
Molecular Weight1121.16 g/mol
Exact Mass1120.48
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](C3OC(CNCCO)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O
InChIInChI=1S/C50H72N8O21/c1-48(2,3)78-44(64)52-23-35(60)42(63)53-34-21-33(55-46(66)74-25-28-11-15-30(16-12-28)58(71)72)36(37(61)40(34)77-43-38(62)41(50(7,68)26-75-43)56(8)47(67)79-49(4,5)6)39-32(18-17-31(76-39)22-51-19-20-59)54-45(65)73-24-27-9-13-29(14-10-27)57(69)70/h9-17,32-41,43,51,59-62,68H,18-26H2,1-8H3,(H,52,64)(H,53,63)(H,54,65)(H,55,66)/t32-,33+,34-,35+,36-,37+,38-,39?,40+,41-,43-,50+/m1/s1
InChIKeyGXXWLQLNRROAGG-CTTBWZRJSA-N
XLogP1.49
TPSA400.78 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.16
LogP ≤ 51.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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](C3OC(CNCCO)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is GXXWLQLNRROAGG-CTTBWZRJSA-N. The full InChI is InChI=1S/C50H72N8O21/c1-48(2,3)78-44(64)52-23-35(60)42(63)53-34-21-33(55-46(66)74-25-28-11-15-30(16-12-28)58(71)72)36(37(61)40(34)77-43-38(62)41(50(7,68)26-75-43)56(8)47(67)79-49(4,5)6)39-32(18-17-31(76-39)22-51-19-20-59)54-45(65)73-24-27-9-13-29(14-10-27)57(69)70/h9-17,32-41,43,51,59-62,68H,18-26H2,1-8H3,(H,52,64)(H,53,63)(H,54,65)(H,55,66)/t32-,33+,34-,35+,36-,37+,38-,39?,40+,41-,43-,50+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1121.16 g/mol, XLogP of 1.49, 20 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89416012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).