tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate

C48H87N7O19 — CID 91869377

About tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate

tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate (PubChem CID 91869377) has the molecular formula C48H87N7O19 and a molecular weight of 1066.25 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate
• PubChem CID: 91869377
• Molecular Formula: C48H87N7O19
• Molecular Weight: 1066.25 g/mol
• Exact Mass: 1065.61
• IUPAC Name: tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate
• SMILES: CNC1C(O[C@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C48H87N7O19/c1-44(2,3)70-39(61)50-20-19-28(57)36(60)52-26-21-27(54-42(64)73-47(10,11)12)35(31(49-16)34(26)69-38-33(59)30(32(58)29(23-56)67-38)55-43(65)74-48(13,14)15)68-37-25(53-41(63)72-46(7,8)9)18-17-24(66-37)22-51-40(62)71-45(4,5)6/h24-35,37-38,49,56-59H,17-23H2,1-16H3,(H,50,61)(H,51,62)(H,52,60)(H,53,63)(H,54,64)(H,55,65)/t24?,25?,26-,27+,28+,29?,30+,31?,32-,33?,34+,35?,37-,38-/m1/s1
• InChIKey: NXNRHRUSOGWNMK-HMVANYLISA-N
• XLogP: 1.66
• TPSA: 350.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.25
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate (CID 91869377) is tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate is CNC1C(O[C@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1O.

What is the InChIKey of tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

The InChIKey is NXNRHRUSOGWNMK-HMVANYLISA-N. The full InChI is InChI=1S/C48H87N7O19/c1-44(2,3)70-39(61)50-20-19-28(57)36(60)52-26-21-27(54-42(64)73-47(10,11)12)35(31(49-16)34(26)69-38-33(59)30(32(58)29(23-56)67-38)55-43(65)74-48(13,14)15)68-37-25(53-41(63)72-46(7,8)9)18-17-24(66-37)22-51-40(62)71-45(4,5)6/h24-35,37-38,49,56-59H,17-23H2,1-16H3,(H,50,61)(H,51,62)(H,52,60)(H,53,63)(H,54,64)(H,55,65)/t24?,25?,26-,27+,28+,29?,30+,31?,32-,33?,34+,35?,37-,38-/m1/s1.

What are the key properties of tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate has a molecular weight of 1066.25 g/mol, XLogP of 1.66, 16 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate is sourced from PubChem (CID 91869377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).