tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C36H67N7O13 — CID 59284826

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 59284826) has the molecular formula C36H67N7O13 and a molecular weight of 805.97 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]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)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 59284826
• Molecular Formula: C36H67N7O13
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.48
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCCNC(=O)OC(C)(C)C)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@H](O)CCN)OC[C@]1(C)O
• InChI: InChI=1S/C36H67N7O13/c1-34(2,3)55-32(48)41-15-9-14-40-17-19-10-11-20(38)30(52-19)53-26-21(39)16-22(42-29(47)23(44)12-13-37)27(24(26)45)54-31-25(46)28(36(7,50)18-51-31)43(8)33(49)56-35(4,5)6/h10,20-28,30-31,40,44-46,50H,9,11-18,37-39H2,1-8H3,(H,41,48)(H,42,47)/t20-,21+,22-,23-,24+,25-,26-,27+,28-,30-,31-,36+/m1/s1
• InChIKey: XHEQEQNLYAGIEH-WXSVAULUSA-N
• XLogP: -1.79
• TPSA: 304.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]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)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 59284826) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]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)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]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)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCCNC(=O)OC(C)(C)C)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@H](O)CCN)OC[C@]1(C)O.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is XHEQEQNLYAGIEH-WXSVAULUSA-N. The full InChI is InChI=1S/C36H67N7O13/c1-34(2,3)55-32(48)41-15-9-14-40-17-19-10-11-20(38)30(52-19)53-26-21(39)16-22(42-29(47)23(44)12-13-37)27(24(26)45)54-31-25(46)28(36(7,50)18-51-31)43(8)33(49)56-35(4,5)6/h10,20-28,30-31,40,44-46,50H,9,11-18,37-39H2,1-8H3,(H,41,48)(H,42,47)/t20-,21+,22-,23-,24+,25-,26-,27+,28-,30-,31-,36+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 805.97 g/mol, XLogP of -1.79, 15 rotatable bonds, 10 hydrogen bond donors, and 17 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)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[[(2S,3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 59284826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).