(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine

C89H123Cl2N5O17 — CID 123982359

IUPAC(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine
SMILESCCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)CCc1cc(OC)cc(OC)c1.CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)O.COc1cc(CN)cc(OC)c1
InChIInChI=1S/C45H61ClN2O8.C35H49ClN2O7.C9H13NO2/c1-7-12-32(42(52)40(50)18-17-30-20-35(54-5)25-36(21-30)55-6)23-41(51)39-27-45(26-38(47-56-45)31-15-11-16-33(46)22-31)28-48(39)43(53)37(44(2,3)4)24-34(49)19-29-13-9-8-10-14-29;1-5-10-24(31(41)33(43)44)17-30(40)29-20-35(19-28(37-45-35)23-13-9-14-25(36)16-23)21-38(29)32(42)27(34(2,3)4)18-26(39)15-22-11-7-6-8-12-22;1-11-8-3-7(6-10)4-9(5-8)12-2/h11,15-16,20-22,25,29,32,37,39,42,52H,7-10,12-14,17-19,23-24,26-28H2,1-6H3;9,13-14,16,22,24,27,29,31,41H,5-8,10-12,15,17-21H2,1-4H3,(H,43,44);3-5H,6,10H2,1-2H3/t32?,37-,39+,42?,45-;24?,27-,29+,31?,35-;/m11./s1
InChIKeyIEMJMNAQPHPDCI-AWZBBHEPSA-N
MW1605.89 g/mol
LogP15.73
Rot. Bonds34

About (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine

(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine (PubChem CID 123982359) has the molecular formula C89H123Cl2N5O17 and a molecular weight of 1605.89 g/mol. Its IUPAC name is (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine
PubChem CID123982359
Molecular FormulaC89H123Cl2N5O17
Molecular Weight1605.89 g/mol
Exact Mass1603.83
IUPAC Name(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine
SMILESCCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)CCc1cc(OC)cc(OC)c1.CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)O.COc1cc(CN)cc(OC)c1
InChIInChI=1S/C45H61ClN2O8.C35H49ClN2O7.C9H13NO2/c1-7-12-32(42(52)40(50)18-17-30-20-35(54-5)25-36(21-30)55-6)23-41(51)39-27-45(26-38(47-56-45)31-15-11-16-33(46)22-31)28-48(39)43(53)37(44(2,3)4)24-34(49)19-29-13-9-8-10-14-29;1-5-10-24(31(41)33(43)44)17-30(40)29-20-35(19-28(37-45-35)23-13-9-14-25(36)16-23)21-38(29)32(42)27(34(2,3)4)18-26(39)15-22-11-7-6-8-12-22;1-11-8-3-7(6-10)4-9(5-8)12-2/h11,15-16,20-22,25,29,32,37,39,42,52H,7-10,12-14,17-19,23-24,26-28H2,1-6H3;9,13-14,16,22,24,27,29,31,41H,5-8,10-12,15,17-21H2,1-4H3,(H,43,44);3-5H,6,10H2,1-2H3/t32?,37-,39+,42?,45-;24?,27-,29+,31?,35-;/m11./s1
InChIKeyIEMJMNAQPHPDCI-AWZBBHEPSA-N
XLogP15.73
TPSA309.85 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.89
LogP ≤ 515.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine with MolForge

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Related Compounds

(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione
CID 58331954
(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide
CID 58331695
9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58331985
(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide
CID 58331748
N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane
CID 158766800
(5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58332022
(3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide
CID 123805821
(5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331886
N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide
CID 58331633
[(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium
CID 145466495
(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
CID 159633420
N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 123229862

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine?
The IUPAC name of (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine (CID 123982359) is (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine.
What is the SMILES notation for (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine?
The canonical SMILES for (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine is CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)CCc1cc(OC)cc(OC)c1.CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)O.COc1cc(CN)cc(OC)c1.
What is the InChIKey of (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine?
The InChIKey is IEMJMNAQPHPDCI-AWZBBHEPSA-N. The full InChI is InChI=1S/C45H61ClN2O8.C35H49ClN2O7.C9H13NO2/c1-7-12-32(42(52)40(50)18-17-30-20-35(54-5)25-36(21-30)55-6)23-41(51)39-27-45(26-38(47-56-45)31-15-11-16-33(46)22-31)28-48(39)43(53)37(44(2,3)4)24-34(49)19-29-13-9-8-10-14-29;1-5-10-24(31(41)33(43)44)17-30(40)29-20-35(19-28(37-45-35)23-13-9-14-25(36)16-23)21-38(29)32(42)27(34(2,3)4)18-26(39)15-22-11-7-6-8-12-22;1-11-8-3-7(6-10)4-9(5-8)12-2/h11,15-16,20-22,25,29,32,37,39,42,52H,7-10,12-14,17-19,23-24,26-28H2,1-6H3;9,13-14,16,22,24,27,29,31,41H,5-8,10-12,15,17-21H2,1-4H3,(H,43,44);3-5H,6,10H2,1-2H3/t32?,37-,39+,42?,45-;24?,27-,29+,31?,35-;/m11./s1.
What are the key properties of (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine?
(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine has a molecular weight of 1605.89 g/mol, XLogP of 15.73, 34 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-7-(3,5-dimethoxyphenyl)-4-hydroxy-3-propylheptane-1,5-dione;(3R)-3-[2-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-hydroxyhexanoic acid;(3,5-dimethoxyphenyl)methanamine is sourced from PubChem (CID 123982359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).