tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride

C52H60Cl4N8O10 — CID 158398433

IUPACtert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride
SMILESCN(CC(=O)O)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.CN(CC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C28H33ClN4O5.C24H25ClN4O5.2ClH/c1-28(2,3)38-23(34)16-33(4)19-12-9-17(10-13-19)26(35)32-24-20-7-5-6-8-21(20)37-25(24)27(36)31-22-14-11-18(29)15-30-22;1-29(13-20(30)31)16-9-6-14(7-10-16)23(32)28-21-17-4-2-3-5-18(17)34-22(21)24(33)27-19-11-8-15(25)12-26-19;;/h5-8,11,14-15,17,19H,9-10,12-13,16H2,1-4H3,(H,32,35)(H,30,31,36);2-5,8,11-12,14,16H,6-7,9-10,13H2,1H3,(H,28,32)(H,30,31)(H,26,27,33);2*1H
InChIKeyKXIILKSOVFQDEM-UHFFFAOYSA-N
MW1098.91 g/mol
LogP10.60
Rot. Bonds14

About tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride

tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride (PubChem CID 158398433) has the molecular formula C52H60Cl4N8O10 and a molecular weight of 1098.91 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride
PubChem CID158398433
Molecular FormulaC52H60Cl4N8O10
Molecular Weight1098.91 g/mol
Exact Mass1096.32
IUPAC Nametert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride
SMILESCN(CC(=O)O)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.CN(CC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C28H33ClN4O5.C24H25ClN4O5.2ClH/c1-28(2,3)38-23(34)16-33(4)19-12-9-17(10-13-19)26(35)32-24-20-7-5-6-8-21(20)37-25(24)27(36)31-22-14-11-18(29)15-30-22;1-29(13-20(30)31)16-9-6-14(7-10-16)23(32)28-21-17-4-2-3-5-18(17)34-22(21)24(33)27-19-11-8-15(25)12-26-19;;/h5-8,11,14-15,17,19H,9-10,12-13,16H2,1-4H3,(H,32,35)(H,30,31,36);2-5,8,11-12,14,16H,6-7,9-10,13H2,1H3,(H,28,32)(H,30,31)(H,26,27,33);2*1H
InChIKeyKXIILKSOVFQDEM-UHFFFAOYSA-N
XLogP10.60
TPSA238.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.91
LogP ≤ 510.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
CID 23062669
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 23062699
5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
CID 23062731
tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride
CID 159683395
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 10289015
(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate
CID 70925292
3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride
CID 161193935
N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride
CID 23088716
N-(5-chloro-2-pyridinyl)-5-[(2-hydroxyacetyl)amino]-3-[[4-(methylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide
CID 142811992
2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid
CID 91562529
2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid
CID 10239489
methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate
CID 142681920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride?
The IUPAC name of tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride (CID 158398433) is tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride.
What is the SMILES notation for tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride?
The canonical SMILES for tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride is CN(CC(=O)O)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.CN(CC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride?
The InChIKey is KXIILKSOVFQDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5.C24H25ClN4O5.2ClH/c1-28(2,3)38-23(34)16-33(4)19-12-9-17(10-13-19)26(35)32-24-20-7-5-6-8-21(20)37-25(24)27(36)31-22-14-11-18(29)15-30-22;1-29(13-20(30)31)16-9-6-14(7-10-16)23(32)28-21-17-4-2-3-5-18(17)34-22(21)24(33)27-19-11-8-15(25)12-26-19;;/h5-8,11,14-15,17,19H,9-10,12-13,16H2,1-4H3,(H,32,35)(H,30,31,36);2-5,8,11-12,14,16H,6-7,9-10,13H2,1H3,(H,28,32)(H,30,31)(H,26,27,33);2*1H.
What are the key properties of tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride?
tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride has a molecular weight of 1098.91 g/mol, XLogP of 10.60, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride is sourced from PubChem (CID 158398433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).