tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate

C45H75N5O16 — CID 58918988

About tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate

tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (PubChem CID 58918988) has the molecular formula C45H75N5O16 and a molecular weight of 942.11 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• PubChem CID: 58918988
• Molecular Formula: C45H75N5O16
• Molecular Weight: 942.11 g/mol
• Exact Mass: 941.52
• IUPAC Name: tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• SMILES: CCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C(O[C@@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)C(O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](NCc2ccccc2)C1O
• InChI: InChI=1S/C45H75N5O16/c1-11-15-29(52)37(56)48-27-20-28(50-42(59)66-45(8,9)10)36(34(55)35(27)63-39-33(54)31(32(53)30(23-51)61-39)46-21-24-16-13-12-14-17-24)62-38-26(49-41(58)65-44(5,6)7)19-18-25(60-38)22-47-40(57)64-43(2,3)4/h12-14,16-17,25-36,38-39,46,51-55H,11,15,18-23H2,1-10H3,(H,47,57)(H,48,56)(H,49,58)(H,50,59)/t25?,26?,27-,28+,29+,30?,31+,32+,33?,34?,35-,36?,38+,39+/m1/s1
• InChIKey: QHFVIPYKSVMKOC-ZZZJQHIZSA-N
• XLogP: 1.58
• TPSA: 294.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.11
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (CID 58918988) is tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is CCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C(O[C@@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)C(O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](NCc2ccccc2)C1O.

What is the InChIKey of tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The InChIKey is QHFVIPYKSVMKOC-ZZZJQHIZSA-N. The full InChI is InChI=1S/C45H75N5O16/c1-11-15-29(52)37(56)48-27-20-28(50-42(59)66-45(8,9)10)36(34(55)35(27)63-39-33(54)31(32(53)30(23-51)61-39)46-21-24-16-13-12-14-17-24)62-38-26(49-41(58)65-44(5,6)7)19-18-25(60-38)22-47-40(57)64-43(2,3)4/h12-14,16-17,25-36,38-39,46,51-55H,11,15,18-23H2,1-10H3,(H,47,57)(H,48,56)(H,49,58)(H,50,59)/t25?,26?,27-,28+,29+,30?,31+,32+,33?,34?,35-,36?,38+,39+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate has a molecular weight of 942.11 g/mol, XLogP of 1.58, 16 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-4-(benzylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 58918988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).