N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide

C33H33F3N2O9 — CID 42626283

IUPACN-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide
SMILESCO[C@@](C(=O)Nc1cccc(C(=O)N[C@@H]2C(=O)O[C@@H](C)[C@H](O)[C@@H](Cc3ccccc3)C(=O)O[C@@H]2C)c1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H33F3N2O9/c1-18-25(30(43)47-19(2)26(39)23(29(42)46-18)17-20-11-6-4-7-12-20)38-28(41)22-15-10-16-24(27(22)40)37-31(44)32(45-3,33(34,35)36)21-13-8-5-9-14-21/h4-16,18-19,23,25-26,39-40H,17H2,1-3H3,(H,37,44)(H,38,41)/t18-,19+,23-,25+,26+,32-/m1/s1
InChIKeyMBHIXAYXMIZFFB-MELFSWJUSA-N
MW658.63 g/mol
LogP3.63
Rot. Bonds8

About N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide

N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide (PubChem CID 42626283) has the molecular formula C33H33F3N2O9 and a molecular weight of 658.63 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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide
PubChem CID42626283
Molecular FormulaC33H33F3N2O9
Molecular Weight658.63 g/mol
Exact Mass658.21
IUPAC NameN-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide
SMILESCO[C@@](C(=O)Nc1cccc(C(=O)N[C@@H]2C(=O)O[C@@H](C)[C@H](O)[C@@H](Cc3ccccc3)C(=O)O[C@@H]2C)c1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H33F3N2O9/c1-18-25(30(43)47-19(2)26(39)23(29(42)46-18)17-20-11-6-4-7-12-20)38-28(41)22-15-10-16-24(27(22)40)37-31(44)32(45-3,33(34,35)36)21-13-8-5-9-14-21/h4-16,18-19,23,25-26,39-40H,17H2,1-3H3,(H,37,44)(H,38,41)/t18-,19+,23-,25+,26+,32-/m1/s1
InChIKeyMBHIXAYXMIZFFB-MELFSWJUSA-N
XLogP3.63
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.63
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide 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
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 A2a
CID 447434
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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide?
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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide (CID 42626283) is N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide.
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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide?
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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide is CO[C@@](C(=O)Nc1cccc(C(=O)N[C@@H]2C(=O)O[C@@H](C)[C@H](O)[C@@H](Cc3ccccc3)C(=O)O[C@@H]2C)c1O)(c1ccccc1)C(F)(F)F.
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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide?
The InChIKey is MBHIXAYXMIZFFB-MELFSWJUSA-N. The full InChI is InChI=1S/C33H33F3N2O9/c1-18-25(30(43)47-19(2)26(39)23(29(42)46-18)17-20-11-6-4-7-12-20)38-28(41)22-15-10-16-24(27(22)40)37-31(44)32(45-3,33(34,35)36)21-13-8-5-9-14-21/h4-16,18-19,23,25-26,39-40H,17H2,1-3H3,(H,37,44)(H,38,41)/t18-,19+,23-,25+,26+,32-/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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide?
N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide has a molecular weight of 658.63 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide is sourced from PubChem (CID 42626283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).