tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate

C30H54N4O18S — CID 10771586

About tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate (PubChem CID 10771586) has the molecular formula C30H54N4O18S and a molecular weight of 790.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate
• PubChem CID: 10771586
• Molecular Formula: C30H54N4O18S
• Molecular Weight: 790.84 g/mol
• Exact Mass: 790.32
• IUPAC Name: tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate
• SMILES: CO[C@H]1O[C@H](CNC(=O)CCN(C[C@H]2O[C@H](OCCNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=S)N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H54N4O18S/c1-30(2,3)52-29(46)31-6-8-48-27-24(45)21(42)17(38)13(51-27)10-34(28(53)33-25-22(43)19(40)18(39)14(11-35)49-25)7-5-15(36)32-9-12-16(37)20(41)23(44)26(47-4)50-12/h12-14,16-27,35,37-45H,5-11H2,1-4H3,(H,31,46)(H,32,36)(H,33,53)/t12-,13-,14-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+/m1/s1
• InChIKey: ZCYBGZBRWQTJJB-LUZHJTKTSA-N
• XLogP: -6.73
• TPSA: 331.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.84
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate (CID 10771586) is tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate is CO[C@H]1O[C@H](CNC(=O)CCN(C[C@H]2O[C@H](OCCNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=S)N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate?

The InChIKey is ZCYBGZBRWQTJJB-LUZHJTKTSA-N. The full InChI is InChI=1S/C30H54N4O18S/c1-30(2,3)52-29(46)31-6-8-48-27-24(45)21(42)17(38)13(51-27)10-34(28(53)33-25-22(43)19(40)18(39)14(11-35)49-25)7-5-15(36)32-9-12-16(37)20(41)23(44)26(47-4)50-12/h12-14,16-27,35,37-45H,5-11H2,1-4H3,(H,31,46)(H,32,36)(H,33,53)/t12-,13-,14-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+/m1/s1.

What are the key properties of tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate?

tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate has a molecular weight of 790.84 g/mol, XLogP of -6.73, 14 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[[3-oxo-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]propyl]-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl]amino]methyl]oxan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 10771586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).