N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide

C26H42N4O11 — CID 174077027

IUPACN-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide
SMILESC[C@H](N)[C@H]1OC[C@@](O)(OC2C(O)[C@H](NC(=O)c3ccccc3)CC(N)[C@H]2O[C@H]2OC([C@@H](C)O)[C@@H](O)C(O)C2N)C1O
InChIInChI=1S/C26H42N4O11/c1-10(27)19-23(35)26(37,9-38-19)41-22-16(32)14(30-24(36)12-6-4-3-5-7-12)8-13(28)21(22)40-25-15(29)17(33)18(34)20(39-25)11(2)31/h3-7,10-11,13-23,25,31-35,37H,8-9,27-29H2,1-2H3,(H,30,36)/t10-,11+,13?,14+,15?,16?,17?,18-,19+,20?,21+,22?,23?,25+,26+/m0/s1
InChIKeyGSMDVYHYGAFKPT-YUWGVSCJSA-N
MW586.64 g/mol
LogP-4.40
Rot. Bonds8

About N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide

N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide (PubChem CID 174077027) has the molecular formula C26H42N4O11 and a molecular weight of 586.64 g/mol. Its IUPAC name is N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide
PubChem CID174077027
Molecular FormulaC26H42N4O11
Molecular Weight586.64 g/mol
Exact Mass586.29
IUPAC NameN-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide
SMILESC[C@H](N)[C@H]1OC[C@@](O)(OC2C(O)[C@H](NC(=O)c3ccccc3)CC(N)[C@H]2O[C@H]2OC([C@@H](C)O)[C@@H](O)C(O)C2N)C1O
InChIInChI=1S/C26H42N4O11/c1-10(27)19-23(35)26(37,9-38-19)41-22-16(32)14(30-24(36)12-6-4-3-5-7-12)8-13(28)21(22)40-25-15(29)17(33)18(34)20(39-25)11(2)31/h3-7,10-11,13-23,25,31-35,37H,8-9,27-29H2,1-2H3,(H,30,36)/t10-,11+,13?,14+,15?,16?,17?,18-,19+,20?,21+,22?,23?,25+,26+/m0/s1
InChIKeyGSMDVYHYGAFKPT-YUWGVSCJSA-N
XLogP-4.40
TPSA265.46 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 5-4.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide with MolForge

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Related Compounds

3-phenyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 127048545
2-Deoxy-2-((hydroxy(phenyl)methylidene)amino)hexopyranose
CID 253013
N-[3-benzamido-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl]benzamide
CID 76318036
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
CID 137439790
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-fluorobenzamide
CID 137439793
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-fluorobenzamide
CID 137439826
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]benzamide
CID 137439858
2-(Benzoylamino)-2-deoxy-D-glucopyranose
CID 10423943
N-((2S,3R,4S,5R,6R)-2-((2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydro-2H-pyran-3-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-4-yl)-1-naphthamide
CID 44588156
N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide
CID 73348877
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 155550948
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 10423941

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide?
The IUPAC name of N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide (CID 174077027) is N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide is C[C@H](N)[C@H]1OC[C@@](O)(OC2C(O)[C@H](NC(=O)c3ccccc3)CC(N)[C@H]2O[C@H]2OC([C@@H](C)O)[C@@H](O)C(O)C2N)C1O.
What is the InChIKey of N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide?
The InChIKey is GSMDVYHYGAFKPT-YUWGVSCJSA-N. The full InChI is InChI=1S/C26H42N4O11/c1-10(27)19-23(35)26(37,9-38-19)41-22-16(32)14(30-24(36)12-6-4-3-5-7-12)8-13(28)21(22)40-25-15(29)17(33)18(34)20(39-25)11(2)31/h3-7,10-11,13-23,25,31-35,37H,8-9,27-29H2,1-2H3,(H,30,36)/t10-,11+,13?,14+,15?,16?,17?,18-,19+,20?,21+,22?,23?,25+,26+/m0/s1.
What are the key properties of N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide?
N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide has a molecular weight of 586.64 g/mol, XLogP of -4.40, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 174077027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).