(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C155H182N10O27 — CID 158730041

IUPAC(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(N)Cc1ccc(O)cc1.COC(=O)C(N)Cc1ccc(O)cc1.Cc1ccc(CC(C=O)NC(=O)OCc2ccccc2)cc1.Cc1ccc(C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@H](N)Cc2ccc(C)cc2)cc1.Cc1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccc(C)cc2)NC(=O)OCc2ccccc2)cc1.Cc1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(C)cc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H44N2O6.C36H40N2O6.C23H32N2O2.C19H21NO4.C18H19NO3.2C10H13NO3/c1-27-15-19-29(20-16-27)23-33(40-37(42)44-25-31-11-7-5-8-12-31)35-36(47-39(3,4)46-35)34(24-30-21-17-28(2)18-22-30)41-38(43)45-26-32-13-9-6-10-14-32;1-25-13-17-27(18-14-25)21-31(37-35(41)43-23-29-9-5-3-6-10-29)33(39)34(40)32(22-28-19-15-26(2)16-20-28)38-36(42)44-24-30-11-7-4-8-12-30;1-15-5-9-17(10-6-15)13-19(24)21-22(27-23(3,4)26-21)20(25)14-18-11-7-16(2)8-12-18;1-14-8-10-15(11-9-14)12-17(18(21)23-2)20-19(22)24-13-16-6-4-3-5-7-16;1-14-7-9-15(10-8-14)11-17(12-20)19-18(21)22-13-16-5-3-2-4-6-16;2*1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h5-22,33-36H,23-26H2,1-4H3,(H,40,42)(H,41,43);3-20,31-34,39-40H,21-24H2,1-2H3,(H,37,41)(H,38,42);5-12,19-22H,13-14,24-25H2,1-4H3;3-11,17H,12-13H2,1-2H3,(H,20,22);2-10,12,17H,11,13H2,1H3,(H,19,21);2*2-5,9,12H,6,11H2,1H3/t33-,34-,35+,36+;31-,32-,33+,34+;19-,20-,21+,22+;;;;/m111..../s1
InChIKeyIKZBILBHOVBUTL-LIKYFCQASA-N
MW2617.20 g/mol
LogP22.77
Rot. Bonds49

About (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 158730041) has the molecular formula C155H182N10O27 and a molecular weight of 2617.20 g/mol. Its IUPAC name is (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID158730041
Molecular FormulaC155H182N10O27
Molecular Weight2617.20 g/mol
Exact Mass2615.32
IUPAC Name(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(N)Cc1ccc(O)cc1.COC(=O)C(N)Cc1ccc(O)cc1.Cc1ccc(CC(C=O)NC(=O)OCc2ccccc2)cc1.Cc1ccc(C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@H](N)Cc2ccc(C)cc2)cc1.Cc1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccc(C)cc2)NC(=O)OCc2ccccc2)cc1.Cc1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(C)cc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H44N2O6.C36H40N2O6.C23H32N2O2.C19H21NO4.C18H19NO3.2C10H13NO3/c1-27-15-19-29(20-16-27)23-33(40-37(42)44-25-31-11-7-5-8-12-31)35-36(47-39(3,4)46-35)34(24-30-21-17-28(2)18-22-30)41-38(43)45-26-32-13-9-6-10-14-32;1-25-13-17-27(18-14-25)21-31(37-35(41)43-23-29-9-5-3-6-10-29)33(39)34(40)32(22-28-19-15-26(2)16-20-28)38-36(42)44-24-30-11-7-4-8-12-30;1-15-5-9-17(10-6-15)13-19(24)21-22(27-23(3,4)26-21)20(25)14-18-11-7-16(2)8-12-18;1-14-8-10-15(11-9-14)12-17(18(21)23-2)20-19(22)24-13-16-6-4-3-5-7-16;1-14-7-9-15(10-8-14)11-17(12-20)19-18(21)22-13-16-5-3-2-4-6-16;2*1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h5-22,33-36H,23-26H2,1-4H3,(H,40,42)(H,41,43);3-20,31-34,39-40H,21-24H2,1-2H3,(H,37,41)(H,38,42);5-12,19-22H,13-14,24-25H2,1-4H3;3-11,17H,12-13H2,1-2H3,(H,20,22);2-10,12,17H,11,13H2,1H3,(H,19,21);2*2-5,9,12H,6,11H2,1H3/t33-,34-,35+,36+;31-,32-,33+,34+;19-,20-,21+,22+;;;;/m111..../s1
InChIKeyIKZBILBHOVBUTL-LIKYFCQASA-N
XLogP22.77
TPSA547.87 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds49
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002617.20
LogP ≤ 522.77
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-amino-3-(4-methylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91141967
2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159383313
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23574370
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 158730041) is (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(N)Cc1ccc(O)cc1.COC(=O)C(N)Cc1ccc(O)cc1.Cc1ccc(CC(C=O)NC(=O)OCc2ccccc2)cc1.Cc1ccc(C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@H](N)Cc2ccc(C)cc2)cc1.Cc1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccc(C)cc2)NC(=O)OCc2ccccc2)cc1.Cc1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(C)cc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is IKZBILBHOVBUTL-LIKYFCQASA-N. The full InChI is InChI=1S/C39H44N2O6.C36H40N2O6.C23H32N2O2.C19H21NO4.C18H19NO3.2C10H13NO3/c1-27-15-19-29(20-16-27)23-33(40-37(42)44-25-31-11-7-5-8-12-31)35-36(47-39(3,4)46-35)34(24-30-21-17-28(2)18-22-30)41-38(43)45-26-32-13-9-6-10-14-32;1-25-13-17-27(18-14-25)21-31(37-35(41)43-23-29-9-5-3-6-10-29)33(39)34(40)32(22-28-19-15-26(2)16-20-28)38-36(42)44-24-30-11-7-4-8-12-30;1-15-5-9-17(10-6-15)13-19(24)21-22(27-23(3,4)26-21)20(25)14-18-11-7-16(2)8-12-18;1-14-8-10-15(11-9-14)12-17(18(21)23-2)20-19(22)24-13-16-6-4-3-5-7-16;1-14-7-9-15(10-8-14)11-17(12-20)19-18(21)22-13-16-5-3-2-4-6-16;2*1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h5-22,33-36H,23-26H2,1-4H3,(H,40,42)(H,41,43);3-20,31-34,39-40H,21-24H2,1-2H3,(H,37,41)(H,38,42);5-12,19-22H,13-14,24-25H2,1-4H3;3-11,17H,12-13H2,1-2H3,(H,20,22);2-10,12,17H,11,13H2,1H3,(H,19,21);2*2-5,9,12H,6,11H2,1H3/t33-,34-,35+,36+;31-,32-,33+,34+;19-,20-,21+,22+;;;;/m111..../s1.
What are the key properties of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 2617.20 g/mol, XLogP of 22.77, 49 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 158730041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).