prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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

C47H64N8O20 — CID 88860683

About prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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

prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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 (PubChem CID 88860683) has the molecular formula C47H64N8O20 and a molecular weight of 1061.06 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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.

Molecular Properties

• Compound Name: prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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
• PubChem CID: 88860683
• Molecular Formula: C47H64N8O20
• Molecular Weight: 1061.06 g/mol
• Exact Mass: 1060.42
• IUPAC Name: prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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
• SMILES: C=C(C)OC(=O)N(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](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(C3OC(CN)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C47H64N8O20/c1-24(2)72-45(63)53(7)39-36(58)41(71-23-47(39,6)64)74-38-32(50-40(59)33(56)20-49-42(60)75-46(3,4)5)18-31(52-44(62)70-22-26-10-14-28(15-11-26)55(67)68)34(35(38)57)37-30(17-16-29(19-48)73-37)51-43(61)69-21-25-8-12-27(13-9-25)54(65)66/h8-16,30-39,41,56-58,64H,1,17-23,48H2,2-7H3,(H,49,60)(H,50,59)(H,51,61)(H,52,62)/t30-,31+,32-,33-,34?,35+,36-,37?,38+,39-,41-,47+/m1/s1
• InChIKey: OOHZCJWDNOJTCS-HHXDGJLQSA-N
• XLogP: 1.60
• TPSA: 394.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.06
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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?

The IUPAC name of prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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 88860683) is prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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.

What is the SMILES notation for prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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?

The canonical SMILES for prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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 is C=C(C)OC(=O)N(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](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(C3OC(CN)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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?

The InChIKey is OOHZCJWDNOJTCS-HHXDGJLQSA-N. The full InChI is InChI=1S/C47H64N8O20/c1-24(2)72-45(63)53(7)39-36(58)41(71-23-47(39,6)64)74-38-32(50-40(59)33(56)20-49-42(60)75-46(3,4)5)18-31(52-44(62)70-22-26-10-14-28(15-11-26)55(67)68)34(35(38)57)37-30(17-16-29(19-48)73-37)51-43(61)69-21-25-8-12-27(13-9-25)54(65)66/h8-16,30-39,41,56-58,64H,1,17-23,48H2,2-7H3,(H,49,60)(H,50,59)(H,51,61)(H,52,62)/t30-,31+,32-,33-,34?,35+,36-,37?,38+,39-,41-,47+/m1/s1.

What are the key properties of prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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?

prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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 has a molecular weight of 1061.06 g/mol, XLogP of 1.60, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2R)-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 is sourced from PubChem (CID 88860683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).