bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

C92H116Cl6N8O26 — CID 158012909

IUPACbis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCC(C)(C)OC(=O)N[C@H](COC(=O)CC1CC1)c1ccc(Cl)c(C(=O)O)c1.COC(=O)c1cc([C@@H](CO)NC(=O)OC(C)(C)C)ccc1Cl.COC(=O)c1cc([C@@H](COC(=O)CC2CC2)NC(=O)OC(C)(C)C)ccc1Cl.COC(=O)c1cc([C@H](N)CO)ccc1Cl.NC(=O)c1cc([C@H](N)COC(=O)CC2CC2)ccc1Cl.NC(=O)c1cc([C@H](N)COC(=O)CC2CC2)ccc1Cl
InChIInChI=1S/C20H26ClNO6.C19H24ClNO6.C15H20ClNO5.2C14H17ClN2O3.C10H12ClNO3/c1-20(2,3)28-19(25)22-16(11-27-17(23)9-12-5-6-12)13-7-8-15(21)14(10-13)18(24)26-4;1-19(2,3)27-18(25)21-15(10-26-16(22)8-11-4-5-11)12-6-7-14(20)13(9-12)17(23)24;1-15(2,3)22-14(20)17-12(8-18)9-5-6-11(16)10(7-9)13(19)21-4;2*15-11-4-3-9(6-10(11)14(17)19)12(16)7-20-13(18)5-8-1-2-8;1-15-10(14)7-4-6(9(12)5-13)2-3-8(7)11/h7-8,10,12,16H,5-6,9,11H2,1-4H3,(H,22,25);6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,21,25)(H,23,24);5-7,12,18H,8H2,1-4H3,(H,17,20);2*3-4,6,8,12H,1-2,5,7,16H2,(H2,17,19);2-4,9,13H,5,12H2,1H3/t16-;15-;3*12-;9-/m111111/s1
InChIKeyFFCOVOOKUYOWBL-FGFMDKFISA-N
MW1962.69 g/mol
LogP15.35
Rot. Bonds33

About bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 158012909) has the molecular formula C92H116Cl6N8O26 and a molecular weight of 1962.69 g/mol. Its IUPAC name is bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Namebis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID158012909
Molecular FormulaC92H116Cl6N8O26
Molecular Weight1962.69 g/mol
Exact Mass1958.61
IUPAC Namebis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCC(C)(C)OC(=O)N[C@H](COC(=O)CC1CC1)c1ccc(Cl)c(C(=O)O)c1.COC(=O)c1cc([C@@H](CO)NC(=O)OC(C)(C)C)ccc1Cl.COC(=O)c1cc([C@@H](COC(=O)CC2CC2)NC(=O)OC(C)(C)C)ccc1Cl.COC(=O)c1cc([C@H](N)CO)ccc1Cl.NC(=O)c1cc([C@H](N)COC(=O)CC2CC2)ccc1Cl.NC(=O)c1cc([C@H](N)COC(=O)CC2CC2)ccc1Cl
InChIInChI=1S/C20H26ClNO6.C19H24ClNO6.C15H20ClNO5.2C14H17ClN2O3.C10H12ClNO3/c1-20(2,3)28-19(25)22-16(11-27-17(23)9-12-5-6-12)13-7-8-15(21)14(10-13)18(24)26-4;1-19(2,3)27-18(25)21-15(10-26-16(22)8-11-4-5-11)12-6-7-14(20)13(9-12)17(23)24;1-15(2,3)22-14(20)17-12(8-18)9-5-6-11(16)10(7-9)13(19)21-4;2*15-11-4-3-9(6-10(11)14(17)19)12(16)7-20-13(18)5-8-1-2-8;1-15-10(14)7-4-6(9(12)5-13)2-3-8(7)11/h7-8,10,12,16H,5-6,9,11H2,1-4H3,(H,22,25);6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,21,25)(H,23,24);5-7,12,18H,8H2,1-4H3,(H,17,20);2*3-4,6,8,12H,1-2,5,7,16H2,(H2,17,19);2-4,9,13H,5,12H2,1H3/t16-;15-;3*12-;9-/m111111/s1
InChIKeyFFCOVOOKUYOWBL-FGFMDKFISA-N
XLogP15.35
TPSA541.09 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001962.69
LogP ≤ 515.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate with MolForge

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Related Compounds

5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
CID 158149764
[(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate;[(2S)-2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-cyclopropylacetate;2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 158742284
Tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate
CID 161410022
2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 158012911

Frequently Asked Questions

What is the IUPAC name of bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 158012909) is bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is CC(C)(C)OC(=O)N[C@H](COC(=O)CC1CC1)c1ccc(Cl)c(C(=O)O)c1.COC(=O)c1cc([C@@H](CO)NC(=O)OC(C)(C)C)ccc1Cl.COC(=O)c1cc([C@@H](COC(=O)CC2CC2)NC(=O)OC(C)(C)C)ccc1Cl.COC(=O)c1cc([C@H](N)CO)ccc1Cl.NC(=O)c1cc([C@H](N)COC(=O)CC2CC2)ccc1Cl.NC(=O)c1cc([C@H](N)COC(=O)CC2CC2)ccc1Cl.
What is the InChIKey of bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is FFCOVOOKUYOWBL-FGFMDKFISA-N. The full InChI is InChI=1S/C20H26ClNO6.C19H24ClNO6.C15H20ClNO5.2C14H17ClN2O3.C10H12ClNO3/c1-20(2,3)28-19(25)22-16(11-27-17(23)9-12-5-6-12)13-7-8-15(21)14(10-13)18(24)26-4;1-19(2,3)27-18(25)21-15(10-26-16(22)8-11-4-5-11)12-6-7-14(20)13(9-12)17(23)24;1-15(2,3)22-14(20)17-12(8-18)9-5-6-11(16)10(7-9)13(19)21-4;2*15-11-4-3-9(6-10(11)14(17)19)12(16)7-20-13(18)5-8-1-2-8;1-15-10(14)7-4-6(9(12)5-13)2-3-8(7)11/h7-8,10,12,16H,5-6,9,11H2,1-4H3,(H,22,25);6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,21,25)(H,23,24);5-7,12,18H,8H2,1-4H3,(H,17,20);2*3-4,6,8,12H,1-2,5,7,16H2,(H2,17,19);2-4,9,13H,5,12H2,1H3/t16-;15-;3*12-;9-/m111111/s1.
What are the key properties of bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 1962.69 g/mol, XLogP of 15.35, 33 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(2S)-2-amino-2-(3-carbamoyl-4-chlorophenyl)ethyl] 2-cyclopropylacetate);2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid;methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;methyl 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;methyl 2-chloro-5-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 158012909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).