tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate

C62H105N7O25S4 — CID 71746617

About tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate

tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate (PubChem CID 71746617) has the molecular formula C62H105N7O25S4 and a molecular weight of 1476.81 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate
• PubChem CID: 71746617
• Molecular Formula: C62H105N7O25S4
• Molecular Weight: 1476.81 g/mol
• Exact Mass: 1475.60
• IUPAC Name: tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCSSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]3O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1O
• InChI: InChI=1S/C62H105N7O25S4/c1-58(2,3)90-53(77)63-30-41-40(71)29-38(67-56(80)93-61(10,11)12)51(86-41)88-49-36(65-54(78)91-59(4,5)6)28-37(66-55(79)92-60(7,8)9)50(48(49)76)89-52-47(75)44(68-57(81)94-62(13,14)15)46(74)42(87-52)32-95-24-20-84-22-26-97-98-27-23-85-21-25-96-33-43(72)64-39(31-70)45(73)34-16-18-35(19-17-34)69(82)83/h16-19,36-42,44-52,70-71,73-76H,20-33H2,1-15H3,(H,63,77)(H,64,72)(H,65,78)(H,66,79)(H,67,80)(H,68,81)/t36-,37+,38+,39+,40-,41+,42+,44-,45+,46+,47+,48-,49+,50-,51+,52-/m0/s1
• InChIKey: APGMTQBJVWCTCH-HNZVVBEESA-N
• XLogP: 4.54
• TPSA: 440.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.81
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate (CID 71746617) is tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate is CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCSSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]3O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1O.

What is the InChIKey of tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate?

The InChIKey is APGMTQBJVWCTCH-HNZVVBEESA-N. The full InChI is InChI=1S/C62H105N7O25S4/c1-58(2,3)90-53(77)63-30-41-40(71)29-38(67-56(80)93-61(10,11)12)51(86-41)88-49-36(65-54(78)91-59(4,5)6)28-37(66-55(79)92-60(7,8)9)50(48(49)76)89-52-47(75)44(68-57(81)94-62(13,14)15)46(74)42(87-52)32-95-24-20-84-22-26-97-98-27-23-85-21-25-96-33-43(72)64-39(31-70)45(73)34-16-18-35(19-17-34)69(82)83/h16-19,36-42,44-52,70-71,73-76H,20-33H2,1-15H3,(H,63,77)(H,64,72)(H,65,78)(H,66,79)(H,67,80)(H,68,81)/t36-,37+,38+,39+,40-,41+,42+,44-,45+,46+,47+,48-,49+,50-,51+,52-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate?

tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate has a molecular weight of 1476.81 g/mol, XLogP of 4.54, 32 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3,5-dihydroxy-6-[(1S,2S,3R,4S,6R)-2-hydroxy-3-[(2R,3R,5S,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-4-yl]carbamate is sourced from PubChem (CID 71746617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).