N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane

C43H70N6O20 — CID 159406410

IUPACN-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane
SMILESC.CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc(N)cc2)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc([N+](=O)[O-])cc2)OC(CO)[C@H](O)[C@@H]1O.[H][2H]
InChIInChI=1S/C21H31N3O11.C21H33N3O9.CH4.H2/c1-13(26)23-17-19(28)18(27)16(12-25)35-21(17)34-11-10-33-9-8-32-7-6-22-20(29)14-2-4-15(5-3-14)24(30)31;1-13(26)24-17-19(28)18(27)16(12-25)33-21(17)32-11-10-31-9-8-30-7-6-23-20(29)14-2-4-15(22)5-3-14;;/h2-5,16-19,21,25,27-28H,6-12H2,1H3,(H,22,29)(H,23,26);2-5,16-19,21,25,27-28H,6-12,22H2,1H3,(H,23,29)(H,24,26);1H4;1H/t2*16?,17?,18-,19+,21+;;/m00../s1/i;;;1+1
InChIKeyLNZXRVWGJOOQHZ-SHAGKWGYSA-N
MW992.06 g/mol
LogP-2.81
Rot. Bonds27

About N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane

N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane (PubChem CID 159406410) has the molecular formula C43H70N6O20 and a molecular weight of 992.06 g/mol. Its IUPAC name is N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane.

Molecular Properties

Compound NameN-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane
PubChem CID159406410
Molecular FormulaC43H70N6O20
Molecular Weight992.06 g/mol
Exact Mass991.47
IUPAC NameN-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane
SMILESC.CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc(N)cc2)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc([N+](=O)[O-])cc2)OC(CO)[C@H](O)[C@@H]1O.[H][2H]
InChIInChI=1S/C21H31N3O11.C21H33N3O9.CH4.H2/c1-13(26)23-17-19(28)18(27)16(12-25)35-21(17)34-11-10-33-9-8-32-7-6-22-20(29)14-2-4-15(5-3-14)24(30)31;1-13(26)24-17-19(28)18(27)16(12-25)33-21(17)32-11-10-31-9-8-30-7-6-23-20(29)14-2-4-15(22)5-3-14;;/h2-5,16-19,21,25,27-28H,6-12H2,1H3,(H,22,29)(H,23,26);2-5,16-19,21,25,27-28H,6-12,22H2,1H3,(H,23,29)(H,24,26);1H4;1H/t2*16?,17?,18-,19+,21+;;/m00../s1/i;;;1+1
InChIKeyLNZXRVWGJOOQHZ-SHAGKWGYSA-N
XLogP-2.81
TPSA380.78 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.06
LogP ≤ 5-2.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane with MolForge

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Related Compounds

N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-aminonaphthalene-2-carboxamide
CID 161183824
4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium
CID 159263882
N-[2-[2-[2-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123986037
N-[(2R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156737513
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428
N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]propanamide;methanol
CID 169237224
N-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-ethoxypropanamide
CID 171593259
3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 99719003
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 160903129
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate
CID 56946366

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane?
The IUPAC name of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane (CID 159406410) is N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane.
What is the SMILES notation for N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane?
The canonical SMILES for N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane is C.CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc(N)cc2)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc([N+](=O)[O-])cc2)OC(CO)[C@H](O)[C@@H]1O.[H][2H].
What is the InChIKey of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane?
The InChIKey is LNZXRVWGJOOQHZ-SHAGKWGYSA-N. The full InChI is InChI=1S/C21H31N3O11.C21H33N3O9.CH4.H2/c1-13(26)23-17-19(28)18(27)16(12-25)35-21(17)34-11-10-33-9-8-32-7-6-22-20(29)14-2-4-15(5-3-14)24(30)31;1-13(26)24-17-19(28)18(27)16(12-25)33-21(17)32-11-10-31-9-8-30-7-6-23-20(29)14-2-4-15(22)5-3-14;;/h2-5,16-19,21,25,27-28H,6-12H2,1H3,(H,22,29)(H,23,26);2-5,16-19,21,25,27-28H,6-12,22H2,1H3,(H,23,29)(H,24,26);1H4;1H/t2*16?,17?,18-,19+,21+;;/m00../s1/i;;;1+1.
What are the key properties of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane?
N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane has a molecular weight of 992.06 g/mol, XLogP of -2.81, 27 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane is sourced from PubChem (CID 159406410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).