tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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

C51H75N9O20 — CID 129288179

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 129288179) has the molecular formula C51H75N9O20 and a molecular weight of 1134.20 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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: 129288179
• Molecular Formula: C51H75N9O20
• Molecular Weight: 1134.20 g/mol
• Exact Mass: 1133.51
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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: CN(C(=O)OC(C)(C)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(CNCCCN)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C51H75N9O20/c1-49(2,3)79-45(65)54-24-36(61)43(64)55-35-22-34(57-47(67)75-26-29-12-16-31(17-13-29)60(72)73)37(38(62)41(35)78-44-39(63)42(51(7,69)27-76-44)58(8)48(68)80-50(4,5)6)40-33(19-18-32(77-40)23-53-21-9-20-52)56-46(66)74-25-28-10-14-30(15-11-28)59(70)71/h10-18,33-42,44,53,61-63,69H,9,19-27,52H2,1-8H3,(H,54,65)(H,55,64)(H,56,66)(H,57,67)/t33-,34+,35-,36+,37?,38+,39-,40?,41+,42-,44-,51+/m1/s1
• InChIKey: QTXZDGFUBGEMEG-ZKMQGCBNSA-N
• XLogP: 1.84
• TPSA: 406.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.20
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 129288179) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 CN(C(=O)OC(C)(C)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(CNCCCN)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 QTXZDGFUBGEMEG-ZKMQGCBNSA-N. The full InChI is InChI=1S/C51H75N9O20/c1-49(2,3)79-45(65)54-24-36(61)43(64)55-35-22-34(57-47(67)75-26-29-12-16-31(17-13-29)60(72)73)37(38(62)41(35)78-44-39(63)42(51(7,69)27-76-44)58(8)48(68)80-50(4,5)6)40-33(19-18-32(77-40)23-53-21-9-20-52)56-46(66)74-25-28-10-14-30(15-11-28)59(70)71/h10-18,33-42,44,53,61-63,69H,9,19-27,52H2,1-8H3,(H,54,65)(H,55,64)(H,56,66)(H,57,67)/t33-,34+,35-,36+,37?,38+,39-,40?,41+,42-,44-,51+/m1/s1.

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

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 1134.20 g/mol, XLogP of 1.84, 21 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)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(3-aminopropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 129288179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).