sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide

C104H146BrCl4N12NaO9 — CID 157131708

IUPACsodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(Cl)cn2)c1.Clc1ccc(Br)nc1.[Na+].[OH-]
InChIInChI=1S/C27H38ClN3O2.2C25H34ClN3O2.C22H36N2O2.C5H3BrClN.Na.H2O/c1-5-33-27(32)15-20(4)21-11-13-25(24(16-21)30-26-14-12-22(28)17-29-26)31(18-19(2)3)23-9-7-6-8-10-23;2*1-17(2)16-29(21-7-5-4-6-8-21)23-11-9-19(18(3)13-25(30)31)14-22(23)28-24-12-10-20(26)15-27-24;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;6-5-2-1-4(7)3-8-5;;/h11-14,16-17,19-20,23H,5-10,15,18H2,1-4H3,(H,29,30);2*9-12,14-15,17-18,21H,4-8,13,16H2,1-3H3,(H,27,28)(H,30,31);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-3H;;1H2/q;;;;;+1;/p-1/t20-;2*18-;17-;;;/m1111.../s1
InChIKeyAJDPRDFHWQCXCE-GIAKILJASA-M
MW1953.09 g/mol
LogP25.48
Rot. Bonds36

About sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide

sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide (PubChem CID 157131708) has the molecular formula C104H146BrCl4N12NaO9 and a molecular weight of 1953.09 g/mol. Its IUPAC name is sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide.

Molecular Properties

Compound Namesodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
PubChem CID157131708
Molecular FormulaC104H146BrCl4N12NaO9
Molecular Weight1953.09 g/mol
Exact Mass1948.92
IUPAC Namesodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(Cl)cn2)c1.Clc1ccc(Br)nc1.[Na+].[OH-]
InChIInChI=1S/C27H38ClN3O2.2C25H34ClN3O2.C22H36N2O2.C5H3BrClN.Na.H2O/c1-5-33-27(32)15-20(4)21-11-13-25(24(16-21)30-26-14-12-22(28)17-29-26)31(18-19(2)3)23-9-7-6-8-10-23;2*1-17(2)16-29(21-7-5-4-6-8-21)23-11-9-19(18(3)13-25(30)31)14-22(23)28-24-12-10-20(26)15-27-24;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;6-5-2-1-4(7)3-8-5;;/h11-14,16-17,19-20,23H,5-10,15,18H2,1-4H3,(H,29,30);2*9-12,14-15,17-18,21H,4-8,13,16H2,1-3H3,(H,27,28)(H,30,31);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-3H;;1H2/q;;;;;+1;/p-1/t20-;2*18-;17-;;;/m1111.../s1
InChIKeyAJDPRDFHWQCXCE-GIAKILJASA-M
XLogP25.48
TPSA283.83 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001953.09
LogP ≤ 525.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide 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

ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid
CID 135151836
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
CID 126722123
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate
CID 142383706
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
The IUPAC name of sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide (CID 157131708) is sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide.
What is the SMILES notation for sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
The canonical SMILES for sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide is CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(Cl)cn2)c1.Clc1ccc(Br)nc1.[Na+].[OH-].
What is the InChIKey of sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
The InChIKey is AJDPRDFHWQCXCE-GIAKILJASA-M. The full InChI is InChI=1S/C27H38ClN3O2.2C25H34ClN3O2.C22H36N2O2.C5H3BrClN.Na.H2O/c1-5-33-27(32)15-20(4)21-11-13-25(24(16-21)30-26-14-12-22(28)17-29-26)31(18-19(2)3)23-9-7-6-8-10-23;2*1-17(2)16-29(21-7-5-4-6-8-21)23-11-9-19(18(3)13-25(30)31)14-22(23)28-24-12-10-20(26)15-27-24;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;6-5-2-1-4(7)3-8-5;;/h11-14,16-17,19-20,23H,5-10,15,18H2,1-4H3,(H,29,30);2*9-12,14-15,17-18,21H,4-8,13,16H2,1-3H3,(H,27,28)(H,30,31);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-3H;;1H2/q;;;;;+1;/p-1/t20-;2*18-;17-;;;/m1111.../s1.
What are the key properties of sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide has a molecular weight of 1953.09 g/mol, XLogP of 25.48, 36 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide is sourced from PubChem (CID 157131708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).