N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide

C38H42N4O12 — CID 123200821

IUPACN-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide
SMILESNC1C(Oc2cccc(NC(=O)c3ccc(-c4ccc(C(=O)Nc5cccc(OC6OC(CO)C(O)C(O)C6N)c5)cc4)cc3)c2)OC(CO)C(O)C1O
InChIInChI=1S/C38H42N4O12/c39-29-33(47)31(45)27(17-43)53-37(29)51-25-5-1-3-23(15-25)41-35(49)21-11-7-19(8-12-21)20-9-13-22(14-10-20)36(50)42-24-4-2-6-26(16-24)52-38-30(40)34(48)32(46)28(18-44)54-38/h1-16,27-34,37-38,43-48H,17-18,39-40H2,(H,41,49)(H,42,50)
InChIKeyCHJQXJRRIDJPPZ-UHFFFAOYSA-N
MW746.77 g/mol
LogP0.15
Rot. Bonds11

About N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide

N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide (PubChem CID 123200821) has the molecular formula C38H42N4O12 and a molecular weight of 746.77 g/mol. Its IUPAC name is N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide
PubChem CID123200821
Molecular FormulaC38H42N4O12
Molecular Weight746.77 g/mol
Exact Mass746.28
IUPAC NameN-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide
SMILESNC1C(Oc2cccc(NC(=O)c3ccc(-c4ccc(C(=O)Nc5cccc(OC6OC(CO)C(O)C(O)C6N)c5)cc4)cc3)c2)OC(CO)C(O)C1O
InChIInChI=1S/C38H42N4O12/c39-29-33(47)31(45)27(17-43)53-37(29)51-25-5-1-3-23(15-25)41-35(49)21-11-7-19(8-12-21)20-9-13-22(14-10-20)36(50)42-24-4-2-6-26(16-24)52-38-30(40)34(48)32(46)28(18-44)54-38/h1-16,27-34,37-38,43-48H,17-18,39-40H2,(H,41,49)(H,42,50)
InChIKeyCHJQXJRRIDJPPZ-UHFFFAOYSA-N
XLogP0.15
TPSA268.54 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.77
LogP ≤ 50.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide with MolForge

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Related Compounds

N-pyridin-3-yl-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 71074473
N-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide
CID 144641341
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312
N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 71074179
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
N-(3-ethoxyphenyl)-4-phenylbenzamide
CID 849227
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 118715887

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide (CID 123200821) is N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide is NC1C(Oc2cccc(NC(=O)c3ccc(-c4ccc(C(=O)Nc5cccc(OC6OC(CO)C(O)C(O)C6N)c5)cc4)cc3)c2)OC(CO)C(O)C1O.
What is the InChIKey of N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide?
The InChIKey is CHJQXJRRIDJPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O12/c39-29-33(47)31(45)27(17-43)53-37(29)51-25-5-1-3-23(15-25)41-35(49)21-11-7-19(8-12-21)20-9-13-22(14-10-20)36(50)42-24-4-2-6-26(16-24)52-38-30(40)34(48)32(46)28(18-44)54-38/h1-16,27-34,37-38,43-48H,17-18,39-40H2,(H,41,49)(H,42,50).
What are the key properties of N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide?
N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide has a molecular weight of 746.77 g/mol, XLogP of 0.15, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 123200821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).