[1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid

C37H60N6O15 — CID 71280700

IUPAC[1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(Cc4ccc([N+](=O)[O-])cc4)NC(=O)O)CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2N)OC[C@]1(C)O
InChIInChI=1S/C37H60N6O15/c1-35(2,3)57-33(48)41-21-13-14-24(22(40-32(46)47)15-18-9-11-19(12-10-18)43(51)52)54-30(21)56-28-23(42-34(49)58-36(4,5)6)16-20(38)27(25(28)44)55-31-26(45)29(39-8)37(7,50)17-53-31/h9-12,20-31,39-40,44-45,50H,13-17,38H2,1-8H3,(H,41,48)(H,42,49)(H,46,47)/t20-,21-,22?,23+,24+,25-,26-,27+,28-,29-,30-,31-,37+/m1/s1
InChIKeyDYJNULHQCCOXQV-DSGYTWCISA-N
MW828.91 g/mol
LogP0.98
Rot. Bonds12

About [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid

[1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid (PubChem CID 71280700) has the molecular formula C37H60N6O15 and a molecular weight of 828.91 g/mol. Its IUPAC name is [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid
PubChem CID71280700
Molecular FormulaC37H60N6O15
Molecular Weight828.91 g/mol
Exact Mass828.41
IUPAC Name[1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(Cc4ccc([N+](=O)[O-])cc4)NC(=O)O)CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2N)OC[C@]1(C)O
InChIInChI=1S/C37H60N6O15/c1-35(2,3)57-33(48)41-21-13-14-24(22(40-32(46)47)15-18-9-11-19(12-10-18)43(51)52)54-30(21)56-28-23(42-34(49)58-36(4,5)6)16-20(38)27(25(28)44)55-31-26(45)29(39-8)37(7,50)17-53-31/h9-12,20-31,39-40,44-45,50H,13-17,38H2,1-8H3,(H,41,48)(H,42,49)(H,46,47)/t20-,21-,22?,23+,24+,25-,26-,27+,28-,29-,30-,31-,37+/m1/s1
InChIKeyDYJNULHQCCOXQV-DSGYTWCISA-N
XLogP0.98
TPSA304.79 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.91
LogP ≤ 50.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid (CID 71280700) is [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(Cc4ccc([N+](=O)[O-])cc4)NC(=O)O)CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2N)OC[C@]1(C)O.
What is the InChIKey of [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid?
The InChIKey is DYJNULHQCCOXQV-DSGYTWCISA-N. The full InChI is InChI=1S/C37H60N6O15/c1-35(2,3)57-33(48)41-21-13-14-24(22(40-32(46)47)15-18-9-11-19(12-10-18)43(51)52)54-30(21)56-28-23(42-34(49)58-36(4,5)6)16-20(38)27(25(28)44)55-31-26(45)29(39-8)37(7,50)17-53-31/h9-12,20-31,39-40,44-45,50H,13-17,38H2,1-8H3,(H,41,48)(H,42,49)(H,46,47)/t20-,21-,22?,23+,24+,25-,26-,27+,28-,29-,30-,31-,37+/m1/s1.
What are the key properties of [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid?
[1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid has a molecular weight of 828.91 g/mol, XLogP of 0.98, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-2-(4-nitrophenyl)ethyl]carbamic acid is sourced from PubChem (CID 71280700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).