cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate

C33H39NO5 — CID 159097548

IUPACcyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate
SMILESCC(C)c1cc(C(=O)N(C)Cc2cccc(CC[C@H](C(=O)OC3CCCC3)c3ccccc3)c2)c(O)cc1O
InChIInChI=1S/C33H39NO5/c1-22(2)28-19-29(31(36)20-30(28)35)32(37)34(3)21-24-11-9-10-23(18-24)16-17-27(25-12-5-4-6-13-25)33(38)39-26-14-7-8-15-26/h4-6,9-13,18-20,22,26-27,35-36H,7-8,14-17,21H2,1-3H3/t27-/m0/s1
InChIKeyJAZDNHVMRXGYLD-MHZLTWQESA-N
MW529.68 g/mol
LogP6.70
Rot. Bonds10

About cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate

cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate (PubChem CID 159097548) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate
PubChem CID159097548
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Namecyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate
SMILESCC(C)c1cc(C(=O)N(C)Cc2cccc(CC[C@H](C(=O)OC3CCCC3)c3ccccc3)c2)c(O)cc1O
InChIInChI=1S/C33H39NO5/c1-22(2)28-19-29(31(36)20-30(28)35)32(37)34(3)21-24-11-9-10-23(18-24)16-17-27(25-12-5-4-6-13-25)33(38)39-26-14-7-8-15-26/h4-6,9-13,18-20,22,26-27,35-36H,7-8,14-17,21H2,1-3H3/t27-/m0/s1
InChIKeyJAZDNHVMRXGYLD-MHZLTWQESA-N
XLogP6.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate with MolForge

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Related Compounds

4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)-6-(1-Methylethyl)benzene-1,3-Diol
CID 11849171
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
CID 25058141
Polyhydroxy benzamide derivative 1
CID 70681015
1,3-Dihydroisoindol-2-yl-(5-ethyl-2,4-dihydroxyphenyl)methanone
CID 11955467
(5-Tert-butyl-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 11955553
(2,4-Dihydroxy-5-propan-2-ylphenyl)-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 11955557
(2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(4-hydroxy-methyl-piperidin-4-yl)-1,3-dihydro-isoindol-2-yl]-methanone
CID 11955673
(2,4-Dihydroxy-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 11849169
(2,4-Dihydroxy-5-isopropylphenyl)-(4-fluoro-1,3-dihydroisoindol-2-yl)-methanone
CID 11955594
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]methanone
CID 11955767
4-{[2-(2-Methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
CID 15942101
(5-Cyclopropyl-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 24891131

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate?
The IUPAC name of cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate (CID 159097548) is cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate.
What is the SMILES notation for cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate?
The canonical SMILES for cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate is CC(C)c1cc(C(=O)N(C)Cc2cccc(CC[C@H](C(=O)OC3CCCC3)c3ccccc3)c2)c(O)cc1O.
What is the InChIKey of cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate?
The InChIKey is JAZDNHVMRXGYLD-MHZLTWQESA-N. The full InChI is InChI=1S/C33H39NO5/c1-22(2)28-19-29(31(36)20-30(28)35)32(37)34(3)21-24-11-9-10-23(18-24)16-17-27(25-12-5-4-6-13-25)33(38)39-26-14-7-8-15-26/h4-6,9-13,18-20,22,26-27,35-36H,7-8,14-17,21H2,1-3H3/t27-/m0/s1.
What are the key properties of cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate?
cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate has a molecular weight of 529.68 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-4-[3-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2-phenylbutanoate is sourced from PubChem (CID 159097548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).