(2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate

C71H97IN9O16S2- — CID 159126831

IUPAC(2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate
SMILESC.C=CCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C.C=CCNC(=O)C1NCSC1(C)C.CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C.CC1CCCO1.O.On1nnc2ccccc21.[2H][I-]C
InChIInChI=1S/C29H35N3O6S.C20H21NO6.C9H16N2OS.C6H5N3O.C5H10O.CH4I.CH4.H2O/c1-6-15-30-27(36)25-29(4,5)39-17-32(25)28(37)24(34)22(16-20-11-8-7-9-12-20)31-26(35)21-13-10-14-23(18(21)2)38-19(3)33;1-12-15(9-6-10-17(12)27-13(2)22)19(24)21-16(18(23)20(25)26)11-14-7-4-3-5-8-14;1-4-5-10-8(12)7-9(2,3)13-6-11-7;10-9-6-4-2-1-3-5(6)7-8-9;1-5-3-2-4-6-5;1-2;;/h6-14,22,24-25,34H,1,15-17H2,2-5H3,(H,30,36)(H,31,35);3-10,16,18,23H,11H2,1-2H3,(H,21,24)(H,25,26);4,7,11H,1,5-6H2,2-3H3,(H,10,12);1-4,10H;5H,2-4H2,1H3;2H,1H3;1H4;1H2/q;;;;;-1;;/t22-,24-,25?;16-,18-;;;;;;/m00....../s1/i;;;;;2D;;
InChIKeyBCMJLPWYMSRVGK-BYKSRGJESA-N
MW1524.65 g/mol
LogP3.61
Rot. Bonds20

About (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate

(2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate (PubChem CID 159126831) has the molecular formula C71H97IN9O16S2- and a molecular weight of 1524.65 g/mol. Its IUPAC name is (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate.

Molecular Properties

Compound Name(2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate
PubChem CID159126831
Molecular FormulaC71H97IN9O16S2-
Molecular Weight1524.65 g/mol
Exact Mass1523.56
IUPAC Name(2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate
SMILESC.C=CCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C.C=CCNC(=O)C1NCSC1(C)C.CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C.CC1CCCO1.O.On1nnc2ccccc21.[2H][I-]C
InChIInChI=1S/C29H35N3O6S.C20H21NO6.C9H16N2OS.C6H5N3O.C5H10O.CH4I.CH4.H2O/c1-6-15-30-27(36)25-29(4,5)39-17-32(25)28(37)24(34)22(16-20-11-8-7-9-12-20)31-26(35)21-13-10-14-23(18(21)2)38-19(3)33;1-12-15(9-6-10-17(12)27-13(2)22)19(24)21-16(18(23)20(25)26)11-14-7-4-3-5-8-14;1-4-5-10-8(12)7-9(2,3)13-6-11-7;10-9-6-4-2-1-3-5(6)7-8-9;1-5-3-2-4-6-5;1-2;;/h6-14,22,24-25,34H,1,15-17H2,2-5H3,(H,30,36)(H,31,35);3-10,16,18,23H,11H2,1-2H3,(H,21,24)(H,25,26);4,7,11H,1,5-6H2,2-3H3,(H,10,12);1-4,10H;5H,2-4H2,1H3;2H,1H3;1H4;1H2/q;;;;;-1;;/t22-,24-,25?;16-,18-;;;;;;/m00....../s1/i;;;;;2D;;
InChIKeyBCMJLPWYMSRVGK-BYKSRGJESA-N
XLogP3.61
TPSA370.77 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.65
LogP ≤ 53.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate with MolForge

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Related Compounds

[3-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 58788560
[3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 58788547
[3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane
CID 157247093
prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 23396467
[3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 70335325
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide
CID 44597985
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510
(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide
CID 10277634
[3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 11250516
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 10414956

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate?
The IUPAC name of (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate (CID 159126831) is (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate.
What is the SMILES notation for (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate?
The canonical SMILES for (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate is C.C=CCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C.C=CCNC(=O)C1NCSC1(C)C.CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C.CC1CCCO1.O.On1nnc2ccccc21.[2H][I-]C.
What is the InChIKey of (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate?
The InChIKey is BCMJLPWYMSRVGK-BYKSRGJESA-N. The full InChI is InChI=1S/C29H35N3O6S.C20H21NO6.C9H16N2OS.C6H5N3O.C5H10O.CH4I.CH4.H2O/c1-6-15-30-27(36)25-29(4,5)39-17-32(25)28(37)24(34)22(16-20-11-8-7-9-12-20)31-26(35)21-13-10-14-23(18(21)2)38-19(3)33;1-12-15(9-6-10-17(12)27-13(2)22)19(24)21-16(18(23)20(25)26)11-14-7-4-3-5-8-14;1-4-5-10-8(12)7-9(2,3)13-6-11-7;10-9-6-4-2-1-3-5(6)7-8-9;1-5-3-2-4-6-5;1-2;;/h6-14,22,24-25,34H,1,15-17H2,2-5H3,(H,30,36)(H,31,35);3-10,16,18,23H,11H2,1-2H3,(H,21,24)(H,25,26);4,7,11H,1,5-6H2,2-3H3,(H,10,12);1-4,10H;5H,2-4H2,1H3;2H,1H3;1H4;1H2/q;;;;;-1;;/t22-,24-,25?;16-,18-;;;;;;/m00....../s1/i;;;;;2D;;.
What are the key properties of (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate?
(2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate has a molecular weight of 1524.65 g/mol, XLogP of 3.61, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoic acid;deuterioiodanuidylmethane;[3-[[(2S,3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide;1-hydroxybenzotriazole;methane;2-methyloxolane;hydrate is sourced from PubChem (CID 159126831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).