trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid

C28H37ClN2O5 — CID 164901436

IUPACtrans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCCC(C)/C(NC(O)O[C@H](C)c1ccccc1Cl)=C(\N)c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C28H37ClN2O5/c1-4-17(2)26(31-28(34)35-18(3)23-10-5-6-11-24(23)29)25(30)19-12-14-21(15-13-19)36-22-9-7-8-20(16-22)27(32)33/h5-6,10-15,17-18,20,22,28,31,34H,4,7-9,16,30H2,1-3H3,(H,32,33)/b26-25+/t17?,18-,20+,22+,28?/m1/s1
InChIKeyIAWMBZQWKNWDRW-AWUCEOHASA-N
MW517.07 g/mol
LogP5.68
Rot. Bonds11

About trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 164901436) has the molecular formula C28H37ClN2O5 and a molecular weight of 517.07 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID164901436
Molecular FormulaC28H37ClN2O5
Molecular Weight517.07 g/mol
Exact Mass516.24
IUPAC Nametrans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCCC(C)/C(NC(O)O[C@H](C)c1ccccc1Cl)=C(\N)c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C28H37ClN2O5/c1-4-17(2)26(31-28(34)35-18(3)23-10-5-6-11-24(23)29)25(30)19-12-14-21(15-13-19)36-22-9-7-8-20(16-22)27(32)33/h5-6,10-15,17-18,20,22,28,31,34H,4,7-9,16,30H2,1-3H3,(H,32,33)/b26-25+/t17?,18-,20+,22+,28?/m1/s1
InChIKeyIAWMBZQWKNWDRW-AWUCEOHASA-N
XLogP5.68
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175766138
1-(4-cyclopropyloxyphenyl)-2-methylbutan-1-one
CID 114518839
3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 83842692
1-(4-cyclopropyloxyphenyl)-2-phenylbutan-1-one
CID 115812788
1-(3-cyclopropyloxyphenyl)-2-methylbutan-1-one
CID 114521136
2-(2-chlorophenoxy)-N-(4-cyclopentyloxyphenyl)propanamide
CID 132654197
2-amino-1-(4-cyclopentyloxyphenyl)propan-1-one
CID 82290159
(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166853643
3-(2-chlorophenoxy)-N-cyclohexylcyclobutane-1-carboxamide;propan-2-ol
CID 142323142
bicyclo[3.1.0]hexane;1-(2-chlorophenyl)ethylurea
CID 174302962
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 163426319

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid (CID 164901436) is trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid is CCC(C)/C(NC(O)O[C@H](C)c1ccccc1Cl)=C(\N)c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is IAWMBZQWKNWDRW-AWUCEOHASA-N. The full InChI is InChI=1S/C28H37ClN2O5/c1-4-17(2)26(31-28(34)35-18(3)23-10-5-6-11-24(23)29)25(30)19-12-14-21(15-13-19)36-22-9-7-8-20(16-22)27(32)33/h5-6,10-15,17-18,20,22,28,31,34H,4,7-9,16,30H2,1-3H3,(H,32,33)/b26-25+/t17?,18-,20+,22+,28?/m1/s1.
What are the key properties of trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 517.07 g/mol, XLogP of 5.68, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[(E)-1-amino-2-[[[(1R)-1-(2-chlorophenyl)ethoxy]-hydroxymethyl]amino]-3-methylpent-1-enyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164901436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).