tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

C53H84N8O22 — CID 59284941

About tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 59284941) has the molecular formula C53H84N8O22 and a molecular weight of 1185.29 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 59284941
• Molecular Formula: C53H84N8O22
• Molecular Weight: 1185.29 g/mol
• Exact Mass: 1184.57
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-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](O)[C@H](O[C@H]3OC(CNC(=O)OCc4ccc([N+](=O)[O-])cc4)=CC[C@H]3NC(=O)CNC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C53H84N8O22/c1-49(2,3)80-45(68)54-22-21-34(62)41(66)58-32-23-33(59-47(70)82-51(7,8)9)39(36(64)38(32)79-43-37(65)40(53(13,72)27-76-43)60(14)48(71)83-52(10,11)12)78-42-31(57-35(63)25-56-46(69)81-50(4,5)6)20-19-30(77-42)24-55-44(67)75-26-28-15-17-29(18-16-28)61(73)74/h15-19,31-34,36-40,42-43,62,64-65,72H,20-27H2,1-14H3,(H,54,68)(H,55,67)(H,56,69)(H,57,63)(H,58,66)(H,59,70)/t31-,32-,33+,34+,36-,37-,38+,39-,40-,42-,43-,53+/m1/s1
• InChIKey: LWMMMYGNGKNFIH-CIFZWXEKSA-N
• XLogP: 2.35
• TPSA: 402.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.29
LogP ≤ 5	2.35
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': '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)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 59284941) is tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]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](O[C@H]3OC(CNC(=O)OCc4ccc([N+](=O)[O-])cc4)=CC[C@H]3NC(=O)CNC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is LWMMMYGNGKNFIH-CIFZWXEKSA-N. The full InChI is InChI=1S/C53H84N8O22/c1-49(2,3)80-45(68)54-22-21-34(62)41(66)58-32-23-33(59-47(70)82-51(7,8)9)39(36(64)38(32)79-43-37(65)40(53(13,72)27-76-43)60(14)48(71)83-52(10,11)12)78-42-31(57-35(63)25-56-46(69)81-50(4,5)6)20-19-30(77-42)24-55-44(67)75-26-28-15-17-29(18-16-28)61(73)74/h15-19,31-34,36-40,42-43,62,64-65,72H,20-27H2,1-14H3,(H,54,68)(H,55,67)(H,56,69)(H,57,63)(H,58,66)(H,59,70)/t31-,32-,33+,34+,36-,37-,38+,39-,40-,42-,43-,53+/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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1185.29 g/mol, XLogP of 2.35, 19 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-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 59284941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).