methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C26H38N2O6 — CID 11612584

IUPACmethyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCCCO)C1CCCCC1
InChIInChI=1S/C26H38N2O6/c1-34-26(33)22-16-19-12-13-21(30)15-20(19)17-28(22)25(32)24(18-9-5-4-6-10-18)27-23(31)11-7-2-3-8-14-29/h12-13,15,18,22,24,29-30H,2-11,14,16-17H2,1H3,(H,27,31)/t22-,24-/m0/s1
InChIKeyJWEGZXYHNLNSIF-UPVQGACJSA-N
MW474.60 g/mol
LogP2.83
Rot. Bonds10

About methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 11612584) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID11612584
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Namemethyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCCCO)C1CCCCC1
InChIInChI=1S/C26H38N2O6/c1-34-26(33)22-16-19-12-13-21(30)15-20(19)17-28(22)25(32)24(18-9-5-4-6-10-18)27-23(31)11-7-2-3-8-14-29/h12-13,15,18,22,24,29-30H,2-11,14,16-17H2,1H3,(H,27,31)/t22-,24-/m0/s1
InChIKeyJWEGZXYHNLNSIF-UPVQGACJSA-N
XLogP2.83
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 12070842
CID 134877755
CID 134877755
CID 134877756
CID 134877756
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 11123995
2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 155584690
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
CID 142091022
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol
CID 142091017
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
N-[(1S)-1-cyclohexylethyl]-5-hydroxypentanamide
CID 81386458

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 11612584) is methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCCCO)C1CCCCC1.
What is the InChIKey of methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is JWEGZXYHNLNSIF-UPVQGACJSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-34-26(33)22-16-19-12-13-21(30)15-20(19)17-28(22)25(32)24(18-9-5-4-6-10-18)27-23(31)11-7-2-3-8-14-29/h12-13,15,18,22,24,29-30H,2-11,14,16-17H2,1H3,(H,27,31)/t22-,24-/m0/s1.
What are the key properties of methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 11612584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).