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

C49H82N6O18 — CID 90920593

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

tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate (PubChem CID 90920593) has the molecular formula C49H82N6O18 and a molecular weight of 1043.22 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate
• PubChem CID: 90920593
• Molecular Formula: C49H82N6O18
• Molecular Weight: 1043.22 g/mol
• Exact Mass: 1042.57
• IUPAC Name: tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]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(CNCc3ccccc3)CCC2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C49H82N6O18/c1-46(2,3)70-42(62)51-21-20-31(57)39(61)52-29-22-30(54-44(64)72-48(7,8)9)38(36(60)37(29)69-41-35(59)33(34(58)32(25-56)67-41)55-45(65)73-49(10,11)12)68-40-28(53-43(63)71-47(4,5)6)19-18-27(66-40)24-50-23-26-16-14-13-15-17-26/h13-17,27-38,40-41,50,56-60H,18-25H2,1-12H3,(H,51,62)(H,52,61)(H,53,63)(H,54,64)(H,55,65)/t27?,28?,29-,30+,31+,32?,33+,34-,35?,36?,37+,38?,40-,41-/m1/s1
• InChIKey: CAOXSWCFFSZDOL-JKNAOQPRSA-N
• XLogP: 1.70
• TPSA: 332.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.22
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate (CID 90920593) is tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]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(CNCc3ccccc3)CCC2NC(=O)OC(C)(C)C)C(O)[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-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate?

The InChIKey is CAOXSWCFFSZDOL-JKNAOQPRSA-N. The full InChI is InChI=1S/C49H82N6O18/c1-46(2,3)70-42(62)51-21-20-31(57)39(61)52-29-22-30(54-44(64)72-48(7,8)9)38(36(60)37(29)69-41-35(59)33(34(58)32(25-56)67-41)55-45(65)73-49(10,11)12)68-40-28(53-43(63)71-47(4,5)6)19-18-27(66-40)24-50-23-26-16-14-13-15-17-26/h13-17,27-38,40-41,50,56-60H,18-25H2,1-12H3,(H,51,62)(H,52,61)(H,53,63)(H,54,64)(H,55,65)/t27?,28?,29-,30+,31+,32?,33+,34-,35?,36?,37+,38?,40-,41-/m1/s1.

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

tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate has a molecular weight of 1043.22 g/mol, XLogP of 1.70, 17 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-6-[(benzylamino)methyl]-2-[(3S,4R,6S)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate is sourced from PubChem (CID 90920593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).