N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide

C24H26N2O8 — CID 42626356

IUPACN-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1O
InChIInChI=1S/C24H26N2O8/c1-13-19(26-22(30)16-9-6-10-18(21(16)29)25-12-27)24(32)34-14(2)20(28)17(23(31)33-13)11-15-7-4-3-5-8-15/h3-10,12-14,17,19-20,28-29H,11H2,1-2H3,(H,25,27)(H,26,30)/t13-,14+,17-,19+,20+/m1/s1
InChIKeyJWALONHVQNKYEL-FQUQYDMUSA-N
MW470.48 g/mol
LogP1.16
Rot. Bonds6

About N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide

N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide (PubChem CID 42626356) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide
PubChem CID42626356
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC NameN-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1O
InChIInChI=1S/C24H26N2O8/c1-13-19(26-22(30)16-9-6-10-18(21(16)29)25-12-27)24(32)34-14(2)20(28)17(23(31)33-13)11-15-7-4-3-5-8-15/h3-10,12-14,17,19-20,28-29H,11H2,1-2H3,(H,25,27)(H,26,30)/t13-,14+,17-,19+,20+/m1/s1
InChIKeyJWALONHVQNKYEL-FQUQYDMUSA-N
XLogP1.16
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide with MolForge

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Related Compounds

Antimycin A
CID 14957
Butanoic acid, 2(or 3)-methyl-, (2R,3S,6S,7R,8R)-3-((3-(formylamino)-2-hydroxybenzoyl)amino)-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester
CID 245869
Antimycin A2a
CID 447434
Animicin A
CID 12550
Antimycin A4
CID 3084472
[(2R,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 16218979
Antimycin A2
CID 3084471
Splenocin B
CID 42626067
Splenocin D
CID 42626141
Splenocin F
CID 42626142
Splenocin G
CID 42626143
Splenocin I
CID 42626144

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide?
The IUPAC name of N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide (CID 42626356) is N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide.
What is the SMILES notation for N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide?
The canonical SMILES for N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide is C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1O.
What is the InChIKey of N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide?
The InChIKey is JWALONHVQNKYEL-FQUQYDMUSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-13-19(26-22(30)16-9-6-10-18(21(16)29)25-12-27)24(32)34-14(2)20(28)17(23(31)33-13)11-15-7-4-3-5-8-15/h3-10,12-14,17,19-20,28-29H,11H2,1-2H3,(H,25,27)(H,26,30)/t13-,14+,17-,19+,20+/m1/s1.
What are the key properties of N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide?
N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide has a molecular weight of 470.48 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide is sourced from PubChem (CID 42626356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).