cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C30H38ClN3O6 — CID 71586396

IUPACcis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(OC)c1)C[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C30H38ClN3O6/c1-6-23(20-8-10-21(31)11-9-20)33(17-22-27(28(36)37)30(22,2)3)16-19-7-12-24(25(15-19)39-5)40-14-13-34-26(35)18-32(4)29(34)38/h7-12,15,22-23,27H,6,13-14,16-18H2,1-5H3,(H,36,37)/t22-,23?,27+/m0/s1
InChIKeyGGVAFXIGVWBZDL-OKGSNBQPSA-N
MW572.10 g/mol
LogP4.93
Rot. Bonds13

About cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 71586396) has the molecular formula C30H38ClN3O6 and a molecular weight of 572.10 g/mol. Its IUPAC name is cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID71586396
Molecular FormulaC30H38ClN3O6
Molecular Weight572.10 g/mol
Exact Mass571.24
IUPAC Namecis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(OC)c1)C[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C30H38ClN3O6/c1-6-23(20-8-10-21(31)11-9-20)33(17-22-27(28(36)37)30(22,2)3)16-19-7-12-24(25(15-19)39-5)40-14-13-34-26(35)18-32(4)29(34)38/h7-12,15,22-23,27H,6,13-14,16-18H2,1-5H3,(H,36,37)/t22-,23?,27+/m0/s1
InChIKeyGGVAFXIGVWBZDL-OKGSNBQPSA-N
XLogP4.93
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.10
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 122471789
3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 131635768
3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 131635770
4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118010074
4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71585811
3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 131635771
3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid
CID 72549597
carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 122471818
3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
CID 90014569
4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71585196
4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]benzoic acid
CID 134145500
4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 123869285

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 71586396) is cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(OC)c1)C[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GGVAFXIGVWBZDL-OKGSNBQPSA-N. The full InChI is InChI=1S/C30H38ClN3O6/c1-6-23(20-8-10-21(31)11-9-20)33(17-22-27(28(36)37)30(22,2)3)16-19-7-12-24(25(15-19)39-5)40-14-13-34-26(35)18-32(4)29(34)38/h7-12,15,22-23,27H,6,13-14,16-18H2,1-5H3,(H,36,37)/t22-,23?,27+/m0/s1.
What are the key properties of cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 572.10 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71586396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).