N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide

C30H42FN3O5 — CID 70314696

IUPACN-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide
SMILESCC(=O)N[C@H](C(=O)NC(CCC(C)C)C[C@H](O)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1O)C(C)C
InChIInChI=1S/C30H42FN3O5/c1-18(2)11-13-23(33-30(39)28(19(3)4)32-20(5)35)17-27(37)25(15-21-9-7-6-8-10-21)34-29(38)24-14-12-22(31)16-26(24)36/h6-10,12,14,16,18-19,23,25,27-28,36-37H,11,13,15,17H2,1-5H3,(H,32,35)(H,33,39)(H,34,38)/t23?,25?,27-,28-/m0/s1
InChIKeyWDIMEWXGTJPMGH-JZZCGGKKSA-N
MW543.68 g/mol
LogP3.71
Rot. Bonds14

About N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide

N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide (PubChem CID 70314696) has the molecular formula C30H42FN3O5 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide
PubChem CID70314696
Molecular FormulaC30H42FN3O5
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC NameN-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide
SMILESCC(=O)N[C@H](C(=O)NC(CCC(C)C)C[C@H](O)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1O)C(C)C
InChIInChI=1S/C30H42FN3O5/c1-18(2)11-13-23(33-30(39)28(19(3)4)32-20(5)35)17-27(37)25(15-21-9-7-6-8-10-21)34-29(38)24-14-12-22(31)16-26(24)36/h6-10,12,14,16,18-19,23,25,27-28,36-37H,11,13,15,17H2,1-5H3,(H,32,35)(H,33,39)(H,34,38)/t23?,25?,27-,28-/m0/s1
InChIKeyWDIMEWXGTJPMGH-JZZCGGKKSA-N
XLogP3.71
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide
CID 70312155
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
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
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate
CID 73203539
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
(2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide
CID 22883863
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
CID 15948846
N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
CID 3005533
4-fluoro-2-hydroxy-N-(2-hydroxy-2-phenylethyl)benzamide
CID 103829637

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide (CID 70314696) is N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide is CC(=O)N[C@H](C(=O)NC(CCC(C)C)C[C@H](O)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1O)C(C)C.
What is the InChIKey of N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide?
The InChIKey is WDIMEWXGTJPMGH-JZZCGGKKSA-N. The full InChI is InChI=1S/C30H42FN3O5/c1-18(2)11-13-23(33-30(39)28(19(3)4)32-20(5)35)17-27(37)25(15-21-9-7-6-8-10-21)34-29(38)24-14-12-22(31)16-26(24)36/h6-10,12,14,16,18-19,23,25,27-28,36-37H,11,13,15,17H2,1-5H3,(H,32,35)(H,33,39)(H,34,38)/t23?,25?,27-,28-/m0/s1.
What are the key properties of N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide?
N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide has a molecular weight of 543.68 g/mol, XLogP of 3.71, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 70314696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).