N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide

C38H40F6N2O7 — CID 135019110

IUPACN-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCOc1c#cc([C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)C(C)O2)cc1[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C38H40F6N2O7/c1-22-32(50-20-24-11-7-5-8-12-24)28(45-34(47)37(39,40)41)18-30(52-22)26-15-16-29(49-4)27(17-26)31-19-36(3,46-35(48)38(42,43)44)33(23(2)53-31)51-21-25-13-9-6-10-14-25/h5-14,17,22-23,28,30-33H,18-21H2,1-4H3,(H,45,47)(H,46,48)/t22?,23?,28-,30-,31+,32-,33-,36-/m1/s1
InChIKeyWJQWCCVVJRZYRM-MCUPVUJTSA-N
MW750.73 g/mol
LogP6.65
Rot. Bonds11

About N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide

N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 135019110) has the molecular formula C38H40F6N2O7 and a molecular weight of 750.73 g/mol. Its IUPAC name is N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID135019110
Molecular FormulaC38H40F6N2O7
Molecular Weight750.73 g/mol
Exact Mass750.27
IUPAC NameN-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCOc1c#cc([C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)C(C)O2)cc1[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C38H40F6N2O7/c1-22-32(50-20-24-11-7-5-8-12-24)28(45-34(47)37(39,40)41)18-30(52-22)26-15-16-29(49-4)27(17-26)31-19-36(3,46-35(48)38(42,43)44)33(23(2)53-31)51-21-25-13-9-6-10-14-25/h5-14,17,22-23,28,30-33H,18-21H2,1-4H3,(H,45,47)(H,46,48)/t22?,23?,28-,30-,31+,32-,33-,36-/m1/s1
InChIKeyWJQWCCVVJRZYRM-MCUPVUJTSA-N
XLogP6.65
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.73
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
CID 122231737
methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate
CID 135019007
[(2S,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 11653681
[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 71652603
methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate
CID 101404997
2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide
CID 67636668
2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174153791
2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide
CID 176815952
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
CID 23241395
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide (CID 135019110) is N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide is COc1c#cc([C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)C(C)O2)cc1[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1.
What is the InChIKey of N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WJQWCCVVJRZYRM-MCUPVUJTSA-N. The full InChI is InChI=1S/C38H40F6N2O7/c1-22-32(50-20-24-11-7-5-8-12-24)28(45-34(47)37(39,40)41)18-30(52-22)26-15-16-29(49-4)27(17-26)31-19-36(3,46-35(48)38(42,43)44)33(23(2)53-31)51-21-25-13-9-6-10-14-25/h5-14,17,22-23,28,30-33H,18-21H2,1-4H3,(H,45,47)(H,46,48)/t22?,23?,28-,30-,31+,32-,33-,36-/m1/s1.
What are the key properties of N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 750.73 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,6R)-6-[3-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-4-methoxycyclohexa-1,3-dien-5-yn-1-yl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135019110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).