(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid

C33H47NO7 — CID 163938139

IUPAC(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid
SMILESCc1cc(OCC(C)C)cc(C)c1CC(NC(=O)OC(C)(C)C)C(O)C/C=C/C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H47NO7/c1-21(2)20-40-25-16-22(3)26(23(4)17-25)19-28(34-32(39)41-33(5,6)7)30(36)15-11-14-29(35)27(31(37)38)18-24-12-9-8-10-13-24/h8-14,16-17,21,27-30,35-36H,15,18-20H2,1-7H3,(H,34,39)(H,37,38)/b14-11+
InChIKeyROPLWCQWSAMGOX-SDNWHVSQSA-N
MW569.74 g/mol
LogP5.39
Rot. Bonds14

About (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid

(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid (PubChem CID 163938139) has the molecular formula C33H47NO7 and a molecular weight of 569.74 g/mol. Its IUPAC name is (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid.

Molecular Properties

Compound Name(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid
PubChem CID163938139
Molecular FormulaC33H47NO7
Molecular Weight569.74 g/mol
Exact Mass569.34
IUPAC Name(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid
SMILESCc1cc(OCC(C)C)cc(C)c1CC(NC(=O)OC(C)(C)C)C(O)C/C=C/C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H47NO7/c1-21(2)20-40-25-16-22(3)26(23(4)17-25)19-28(34-32(39)41-33(5,6)7)30(36)15-11-14-29(35)27(31(37)38)18-24-12-9-8-10-13-24/h8-14,16-17,21,27-30,35-36H,15,18-20H2,1-7H3,(H,34,39)(H,37,38)/b14-11+
InChIKeyROPLWCQWSAMGOX-SDNWHVSQSA-N
XLogP5.39
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate
CID 58868020
tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate
CID 68638918
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 174349720
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(2R,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-5-phenylpentanoic acid
CID 18655473
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid?
The IUPAC name of (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid (CID 163938139) is (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid.
What is the SMILES notation for (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid?
The canonical SMILES for (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid is Cc1cc(OCC(C)C)cc(C)c1CC(NC(=O)OC(C)(C)C)C(O)C/C=C/C(O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid?
The InChIKey is ROPLWCQWSAMGOX-SDNWHVSQSA-N. The full InChI is InChI=1S/C33H47NO7/c1-21(2)20-40-25-16-22(3)26(23(4)17-25)19-28(34-32(39)41-33(5,6)7)30(36)15-11-14-29(35)27(31(37)38)18-24-12-9-8-10-13-24/h8-14,16-17,21,27-30,35-36H,15,18-20H2,1-7H3,(H,34,39)(H,37,38)/b14-11+.
What are the key properties of (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid?
(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid has a molecular weight of 569.74 g/mol, XLogP of 5.39, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid is sourced from PubChem (CID 163938139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).