N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide

C64H86F2N2O9 — CID 123622992

IUPACN-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide
SMILESCC(=O)CCC(=O)C[C@@H](CCCC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O.CC(C)CC[C@H](CC(=O)C1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O
InChIInChI=1S/C33H44FNO5.C31H42FNO4/c1-23(36)15-17-28(37)19-26(14-8-13-24-9-4-2-5-10-24)21-32(39)30(20-25-11-6-3-7-12-25)35-33(40)29-18-16-27(34)22-31(29)38;1-21(2)13-14-23(18-28(34)24-11-7-4-8-12-24)19-30(36)27(17-22-9-5-3-6-10-22)33-31(37)26-16-15-25(32)20-29(26)35/h3,6-7,11-12,16,18,22,24,26,30,32,38-39H,2,4-5,8-10,13-15,17,19-21H2,1H3,(H,35,40);3,5-6,9-10,15-16,20-21,23-24,27,30,35-36H,4,7-8,11-14,17-19H2,1-2H3,(H,33,37)/t26-,30+,32+;23-,27+,30+/m11/s1
InChIKeySOHRKPRXSCXVTN-WQGZCYFDSA-N
MW1065.39 g/mol
LogP12.53
Rot. Bonds29

About N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide

N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide (PubChem CID 123622992) has the molecular formula C64H86F2N2O9 and a molecular weight of 1065.39 g/mol. Its IUPAC name is N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide
PubChem CID123622992
Molecular FormulaC64H86F2N2O9
Molecular Weight1065.39 g/mol
Exact Mass1064.63
IUPAC NameN-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide
SMILESCC(=O)CCC(=O)C[C@@H](CCCC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O.CC(C)CC[C@H](CC(=O)C1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O
InChIInChI=1S/C33H44FNO5.C31H42FNO4/c1-23(36)15-17-28(37)19-26(14-8-13-24-9-4-2-5-10-24)21-32(39)30(20-25-11-6-3-7-12-25)35-33(40)29-18-16-27(34)22-31(29)38;1-21(2)13-14-23(18-28(34)24-11-7-4-8-12-24)19-30(36)27(17-22-9-5-3-6-10-22)33-31(37)26-16-15-25(32)20-29(26)35/h3,6-7,11-12,16,18,22,24,26,30,32,38-39H,2,4-5,8-10,13-15,17,19-21H2,1H3,(H,35,40);3,5-6,9-10,15-16,20-21,23-24,27,30,35-36H,4,7-8,11-14,17-19H2,1-2H3,(H,33,37)/t26-,30+,32+;23-,27+,30+/m11/s1
InChIKeySOHRKPRXSCXVTN-WQGZCYFDSA-N
XLogP12.53
TPSA190.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.39
LogP ≤ 512.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide with MolForge

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Related Compounds

N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide
CID 58359174
N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 15948271
N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 70314696
methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
CID 70315327
4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide
CID 70312155
N-(3-cyclopentylpropyl)-4-fluoro-2-hydroxybenzamide
CID 106011705
N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide
CID 70316954
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
CID 69359383
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
CID 11350806
4-fluoro-2-hydroxy-N-(4-methylpentyl)benzamide
CID 103829717
4-fluoro-N-hexan-2-yl-2-hydroxybenzamide
CID 107015212

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide (CID 123622992) is N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide is CC(=O)CCC(=O)C[C@@H](CCCC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O.CC(C)CC[C@H](CC(=O)C1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O.
What is the InChIKey of N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide?
The InChIKey is SOHRKPRXSCXVTN-WQGZCYFDSA-N. The full InChI is InChI=1S/C33H44FNO5.C31H42FNO4/c1-23(36)15-17-28(37)19-26(14-8-13-24-9-4-2-5-10-24)21-32(39)30(20-25-11-6-3-7-12-25)35-33(40)29-18-16-27(34)22-31(29)38;1-21(2)13-14-23(18-28(34)24-11-7-4-8-12-24)19-30(36)27(17-22-9-5-3-6-10-22)33-31(37)26-16-15-25(32)20-29(26)35/h3,6-7,11-12,16,18,22,24,26,30,32,38-39H,2,4-5,8-10,13-15,17,19-21H2,1H3,(H,35,40);3,5-6,9-10,15-16,20-21,23-24,27,30,35-36H,4,7-8,11-14,17-19H2,1-2H3,(H,33,37)/t26-,30+,32+;23-,27+,30+/m11/s1.
What are the key properties of N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide?
N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide has a molecular weight of 1065.39 g/mol, XLogP of 12.53, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 123622992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).