tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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

C44H79N5O17 — CID 163506004

About tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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 163506004) has the molecular formula C44H79N5O17 and a molecular weight of 950.13 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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: 163506004
• Molecular Formula: C44H79N5O17
• Molecular Weight: 950.13 g/mol
• Exact Mass: 949.55
• IUPAC Name: tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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: CCC1CCC(NC(=O)OC(C)(C)C)C(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)C(O)CCNC(=O)OC(C)(C)C)C(OC3OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C3O)C2O)O1
• InChI: InChI=1S/C44H79N5O17/c1-16-23-17-18-24(47-37(55)64-41(5,6)7)34(60-23)61-31-26(48-38(56)65-42(8,9)10)21-25(46-33(53)27(50)19-20-45-36(54)63-40(2,3)4)30(28(31)51)62-35-29(52)32(44(14,58)22-59-35)49(15)39(57)66-43(11,12)13/h23-32,34-35,50-52,58H,16-22H2,1-15H3,(H,45,54)(H,46,53)(H,47,55)(H,48,56)
• InChIKey: CYPUPPGURIBCPJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 291.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.13
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	8
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-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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 163506004) is tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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 CCC1CCC(NC(=O)OC(C)(C)C)C(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)C(O)CCNC(=O)OC(C)(C)C)C(OC3OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C3O)C2O)O1.

What is the InChIKey of tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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 CYPUPPGURIBCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79N5O17/c1-16-23-17-18-24(47-37(55)64-41(5,6)7)34(60-23)61-31-26(48-38(56)65-42(8,9)10)21-25(46-33(53)27(50)19-20-45-36(54)63-40(2,3)4)30(28(31)51)62-35-29(52)32(44(14,58)22-59-35)49(15)39(57)66-43(11,12)13/h23-32,34-35,50-52,58H,16-22H2,1-15H3,(H,45,54)(H,46,53)(H,47,55)(H,48,56).

What are the key properties of tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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 950.13 g/mol, XLogP of 2.69, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[6-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[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 163506004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).