tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate

C46H80N6O21 — CID 89340393

About tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate

tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate (PubChem CID 89340393) has the molecular formula C46H80N6O21 and a molecular weight of 1053.17 g/mol. Its IUPAC name is tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate
• PubChem CID: 89340393
• Molecular Formula: C46H80N6O21
• Molecular Weight: 1053.17 g/mol
• Exact Mass: 1052.54
• IUPAC Name: tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)C(O[C@H]2OC(C(O)C[N+](=O)[O-])CCC2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC2COC(C)(C)O[C@H]2[C@H](NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C46H80N6O21/c1-42(2,3)70-38(58)47-18-17-25(53)35(57)48-23-19-24(50-40(60)72-44(7,8)9)33(67-36-22(49-39(59)71-43(4,5)6)15-16-27(65-36)26(54)20-52(62)63)31(56)32(23)68-37-30(55)29(51-41(61)73-45(10,11)12)34-28(66-37)21-64-46(13,14)69-34/h22-34,36-37,53-56H,15-21H2,1-14H3,(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,51,61)/t22?,23-,24-,25+,26?,27?,28?,29-,30?,31?,32+,33?,34-,36-,37-/m1/s1
• InChIKey: DKHZRIWJSOYBFG-RPNJZHDVSA-N
• XLogP: 1.34
• TPSA: 361.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.17
LogP ≤ 5	1.34
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': '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-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate (CID 89340393) is tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate is CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)C(O[C@H]2OC(C(O)C[N+](=O)[O-])CCC2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC2COC(C)(C)O[C@H]2[C@H](NC(=O)OC(C)(C)C)C1O.

What is the InChIKey of tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate?

The InChIKey is DKHZRIWJSOYBFG-RPNJZHDVSA-N. The full InChI is InChI=1S/C46H80N6O21/c1-42(2,3)70-38(58)47-18-17-25(53)35(57)48-23-19-24(50-40(60)72-44(7,8)9)33(67-36-22(49-39(59)71-43(4,5)6)15-16-27(65-36)26(54)20-52(62)63)31(56)32(23)68-37-30(55)29(51-41(61)73-45(10,11)12)34-28(66-37)21-64-46(13,14)69-34/h22-34,36-37,53-56H,15-21H2,1-14H3,(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,51,61)/t22?,23-,24-,25+,26?,27?,28?,29-,30?,31?,32+,33?,34-,36-,37-/m1/s1.

What are the key properties of tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate?

tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate has a molecular weight of 1053.17 g/mol, XLogP of 1.34, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4S,5R)-4-[[(6S,8R,8aS)-7-hydroxy-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[(2R)-6-(1-hydroxy-2-nitroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 89340393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).