tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate

C63H86N10O24 — CID 89415955

About tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 89415955) has the molecular formula C63H86N10O24 and a molecular weight of 1367.43 g/mol. Its IUPAC name is tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 89415955
• Molecular Formula: C63H86N10O24
• Molecular Weight: 1367.43 g/mol
• Exact Mass: 1366.58
• IUPAC Name: tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
• SMILES: 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(CNCC4CCN(C(=O)OC(C)(C)C)CC4)=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)CCNC(=O)OCc2ccc([N+](=O)[O-])cc2)OC[C@]1(C)O
• InChI: InChI=1S/C63H86N10O24/c1-61(2,3)96-59(81)69(8)53-50(76)55(93-35-63(53,7)83)95-52-46(66-54(77)47(74)23-26-65-56(78)90-32-37-9-15-40(16-10-37)71(84)85)29-45(68-58(80)92-34-39-13-19-42(20-14-39)73(88)89)48(49(52)75)51-44(67-57(79)91-33-38-11-17-41(18-12-38)72(86)87)22-21-43(94-51)31-64-30-36-24-27-70(28-25-36)60(82)97-62(4,5)6/h9-21,36,44-53,55,64,74-76,83H,22-35H2,1-8H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t44-,45+,46-,47+,48-,49+,50-,51?,52+,53-,55-,63+/m1/s1
• InChIKey: VZUSHITURVOOJU-YEKHUCPSSA-N
• XLogP: 4.84
• TPSA: 453.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.43
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate (CID 89415955) is tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate 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(CNCC4CCN(C(=O)OC(C)(C)C)CC4)=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)CCNC(=O)OCc2ccc([N+](=O)[O-])cc2)OC[C@]1(C)O.

What is the InChIKey of tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The InChIKey is VZUSHITURVOOJU-YEKHUCPSSA-N. The full InChI is InChI=1S/C63H86N10O24/c1-61(2,3)96-59(81)69(8)53-50(76)55(93-35-63(53,7)83)95-52-46(66-54(77)47(74)23-26-65-56(78)90-32-37-9-15-40(16-10-37)71(84)85)29-45(68-58(80)92-34-39-13-19-42(20-14-39)73(88)89)48(49(52)75)51-44(67-57(79)91-33-38-11-17-41(18-12-38)72(86)87)22-21-43(94-51)31-64-30-36-24-27-70(28-25-36)60(82)97-62(4,5)6/h9-21,36,44-53,55,64,74-76,83H,22-35H2,1-8H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t44-,45+,46-,47+,48-,49+,50-,51?,52+,53-,55-,63+/m1/s1.

What are the key properties of tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 1367.43 g/mol, XLogP of 4.84, 24 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89415955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).