tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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

C42H76N6O18 — CID 91866464

About tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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 91866464) has the molecular formula C42H76N6O18 and a molecular weight of 953.09 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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: 91866464
• Molecular Formula: C42H76N6O18
• Molecular Weight: 953.09 g/mol
• Exact Mass: 952.52
• IUPAC Name: tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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(CN)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/C42H76N6O18/c1-39(2,3)63-35(55)44-16-15-24(50)32(54)45-22-17-23(47-37(57)65-41(7,8)9)31(61-33-21(14-13-20(18-43)59-33)46-36(56)64-40(4,5)6)29(53)30(22)62-34-28(52)26(27(51)25(19-49)60-34)48-38(58)66-42(10,11)12/h20-31,33-34,49-53H,13-19,43H2,1-12H3,(H,44,55)(H,45,54)(H,46,56)(H,47,57)(H,48,58)/t20?,21?,22-,23+,24+,25?,26+,27+,28?,29?,30-,31?,33+,34+/m1/s1
• InChIKey: HOGNSGQZQIVZLX-IPBMHRDZSA-N
• XLogP: -0.14
• TPSA: 346.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.09
LogP ≤ 5	-0.14
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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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 91866464) is tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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(CN)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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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 HOGNSGQZQIVZLX-IPBMHRDZSA-N. The full InChI is InChI=1S/C42H76N6O18/c1-39(2,3)63-35(55)44-16-15-24(50)32(54)45-22-17-23(47-37(57)65-41(7,8)9)31(61-33-21(14-13-20(18-43)59-33)46-36(56)64-40(4,5)6)29(53)30(22)62-34-28(52)26(27(51)25(19-49)60-34)48-38(58)66-42(10,11)12/h20-31,33-34,49-53H,13-19,43H2,1-12H3,(H,44,55)(H,45,54)(H,46,56)(H,47,57)(H,48,58)/t20?,21?,22-,23+,24+,25?,26+,27+,28?,29?,30-,31?,33+,34+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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 953.09 g/mol, XLogP of -0.14, 14 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-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 91866464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).