tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C46H81N7O17 — CID 89416051

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 89416051) has the molecular formula C46H81N7O17 and a molecular weight of 1004.19 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 89416051
• Molecular Formula: C46H81N7O17
• Molecular Weight: 1004.19 g/mol
• Exact Mass: 1003.57
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CC=C(CN)OC1[C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C46H81N7O17/c1-23(49-39(60)68-43(5,6)7)35(57)50-25-17-16-24(21-47)65-32(25)29-26(52-40(61)69-44(8,9)10)20-27(51-36(58)28(54)18-19-48-38(59)67-42(2,3)4)33(30(29)55)66-37-31(56)34(46(14,63)22-64-37)53(15)41(62)70-45(11,12)13/h16,23,25-34,37,54-56,63H,17-22,47H2,1-15H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,52,61)/t23?,25-,26+,27-,28+,29-,30+,31-,32?,33+,34-,37-,46+/m1/s1
• InChIKey: YURWYLJLHHFKSA-NHSZUYJBSA-N
• XLogP: 1.14
• TPSA: 337.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.19
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 89416051) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CC(NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CC=C(CN)OC1[C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is YURWYLJLHHFKSA-NHSZUYJBSA-N. The full InChI is InChI=1S/C46H81N7O17/c1-23(49-39(60)68-43(5,6)7)35(57)50-25-17-16-24(21-47)65-32(25)29-26(52-40(61)69-44(8,9)10)20-27(51-36(58)28(54)18-19-48-38(59)67-42(2,3)4)33(30(29)55)66-37-31(56)34(46(14,63)22-64-37)53(15)41(62)70-45(11,12)13/h16,23,25-34,37,54-56,63H,17-22,47H2,1-15H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,52,61)/t23?,25-,26+,27-,28+,29-,30+,31-,32?,33+,34-,37-,46+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1004.19 g/mol, XLogP of 1.14, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-(aminomethyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 89416051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).