benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate

C34H46NO7P — CID 166645610

IUPACbenzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C34H46NO7P/c1-7-9-11-16-27-20-30(36)32(29-19-24(5)17-18-28(29)23(3)4)31(21-27)42-43(39,34(38)40-8-2)35-25(6)33(37)41-22-26-14-12-10-13-15-26/h10,12-15,19-21,25,28-29,36H,3,7-9,11,16-18,22H2,1-2,4-6H3,(H,35,39)/t25-,28-,29+,43?/m0/s1
InChIKeyVHJCGKHBUXAVRN-UMUPHKRYSA-N
MW611.72 g/mol
LogP8.59
Rot. Bonds15

About benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate

benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate (PubChem CID 166645610) has the molecular formula C34H46NO7P and a molecular weight of 611.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate
PubChem CID166645610
Molecular FormulaC34H46NO7P
Molecular Weight611.72 g/mol
Exact Mass611.30
IUPAC Namebenzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C34H46NO7P/c1-7-9-11-16-27-20-30(36)32(29-19-24(5)17-18-28(29)23(3)4)31(21-27)42-43(39,34(38)40-8-2)35-25(6)33(37)41-22-26-14-12-10-13-15-26/h10,12-15,19-21,25,28-29,36H,3,7-9,11,16-18,22H2,1-2,4-6H3,(H,35,39)/t25-,28-,29+,43?/m0/s1
InChIKeyVHJCGKHBUXAVRN-UMUPHKRYSA-N
XLogP8.59
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid
CID 166644595
2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid
CID 166644598
CID 174032083
CID 174032083
methyl (2R)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 164848710
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate
CID 177092549
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate
CID 177092637
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate (CID 166645610) is benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate?
The InChIKey is VHJCGKHBUXAVRN-UMUPHKRYSA-N. The full InChI is InChI=1S/C34H46NO7P/c1-7-9-11-16-27-20-30(36)32(29-19-24(5)17-18-28(29)23(3)4)31(21-27)42-43(39,34(38)40-8-2)35-25(6)33(37)41-22-26-14-12-10-13-15-26/h10,12-15,19-21,25,28-29,36H,3,7-9,11,16-18,22H2,1-2,4-6H3,(H,35,39)/t25-,28-,29+,43?/m0/s1.
What are the key properties of benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate?
benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate has a molecular weight of 611.72 g/mol, XLogP of 8.59, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 166645610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).