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

C36H67N7O12 — CID 155171901

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 155171901) has the molecular formula C36H67N7O12 and a molecular weight of 789.97 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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 155171901
• Molecular Formula: C36H67N7O12
• Molecular Weight: 789.97 g/mol
• Exact Mass: 789.48
• 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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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](C3OC(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/C36H67N7O12/c1-34(2,3)54-32(48)41-15-9-14-40-17-19-10-11-20(38)27(52-19)24-21(39)16-22(42-30(47)23(44)12-13-37)28(25(24)45)53-31-26(46)29(36(7,50)18-51-31)43(8)33(49)55-35(4,5)6/h10,20-29,31,40,44-46,50H,9,11-18,37-39H2,1-8H3,(H,41,48)(H,42,47)/t20-,21+,22-,23-,24-,25+,26-,27?,28+,29-,31-,36+/m1/s1
• InChIKey: LKOGCDPJDPXXJN-MRWIJLKXSA-N
• XLogP: -1.52
• TPSA: 295.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.97
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 155171901) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2R)-4-amino-2-hydroxybutanoyl]amino]-3-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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](C3OC(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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is LKOGCDPJDPXXJN-MRWIJLKXSA-N. The full InChI is InChI=1S/C36H67N7O12/c1-34(2,3)54-32(48)41-15-9-14-40-17-19-10-11-20(38)27(52-19)24-21(39)16-22(42-30(47)23(44)12-13-37)28(25(24)45)53-31-26(46)29(36(7,50)18-51-31)43(8)33(49)55-35(4,5)6/h10,20-29,31,40,44-46,50H,9,11-18,37-39H2,1-8H3,(H,41,48)(H,42,47)/t20-,21+,22-,23-,24-,25+,26-,27?,28+,29-,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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 789.97 g/mol, XLogP of -1.52, 14 rotatable bonds, 10 hydrogen bond donors, and 16 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-[(3R)-3-amino-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 155171901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).