tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate

C53H86N8O22 — CID 129288223

About tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate (PubChem CID 129288223) has the molecular formula C53H86N8O22 and a molecular weight of 1187.30 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate
• PubChem CID: 129288223
• Molecular Formula: C53H86N8O22
• Molecular Weight: 1187.30 g/mol
• Exact Mass: 1186.59
• IUPAC Name: tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H]([C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)=CC[C@H]2NC(=O)CNC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C53H86N8O22/c1-29(60(14)49(72)83-53(11,12)13)38(65)44(75-24-23-62)79-40-34(58-42(67)36(63)21-22-54-46(69)80-50(2,3)4)25-35(59-48(71)82-52(8,9)10)41(39(40)66)78-43-33(57-37(64)27-56-47(70)81-51(5,6)7)20-19-32(77-43)26-55-45(68)76-28-30-15-17-31(18-16-30)61(73)74/h15-19,29,33-36,38-41,43-44,62-63,65-66H,20-28H2,1-14H3,(H,54,69)(H,55,68)(H,56,70)(H,57,64)(H,58,67)(H,59,71)/t29-,33+,34+,35-,36-,38+,39+,40-,41+,43+,44+/m0/s1
• InChIKey: JYWICJYNXVSGIT-DKLZAOJNSA-N
• XLogP: 2.60
• TPSA: 402.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.30
LogP ≤ 5	2.60
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': 'het-C-het_not_in_ring', '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-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate (CID 129288223) is tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate is C[C@@H]([C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)=CC[C@H]2NC(=O)CNC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate?

The InChIKey is JYWICJYNXVSGIT-DKLZAOJNSA-N. The full InChI is InChI=1S/C53H86N8O22/c1-29(60(14)49(72)83-53(11,12)13)38(65)44(75-24-23-62)79-40-34(58-42(67)36(63)21-22-54-46(69)80-50(2,3)4)25-35(59-48(71)82-52(8,9)10)41(39(40)66)78-43-33(57-37(64)27-56-47(70)81-51(5,6)7)20-19-32(77-43)26-55-45(68)76-28-30-15-17-31(18-16-30)61(73)74/h15-19,29,33-36,38-41,43-44,62-63,65-66H,20-28H2,1-14H3,(H,54,69)(H,55,68)(H,56,70)(H,57,64)(H,58,67)(H,59,71)/t29-,33+,34+,35-,36-,38+,39+,40-,41+,43+,44+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate has a molecular weight of 1187.30 g/mol, XLogP of 2.60, 24 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(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]oxybutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 129288223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).