disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate

C93H83Cl12IN8Na2O16S5 — CID 159093706

IUPACdisodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate
SMILESCOC(=O)[C@@H](N)Cc1ccc(N)cc1.COC(=O)[C@H](Cc1ccc2c(c1)C(Sc1ccccc1)CC(c1c(Cl)cccc1Cl)N2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.S.S.S.S.[Na+].[Na+].[O-][I+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/C32H26Cl4N2O3S.C26H18Cl4N2O3.C25H16Cl4N2O3.C10H14N2O2.IO4.2Na.H2O.4H2S/c1-41-32(40)27(38-31(39)30-23(35)11-6-12-24(30)36)16-18-13-14-25-20(15-18)28(42-19-7-3-2-4-8-19)17-26(37-25)29-21(33)9-5-10-22(29)34;1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28;26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29;1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;2-1(3,4)5;;;;;;;/h2-15,26-28,37H,16-17H2,1H3,(H,38,39);2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34);2-5,9H,6,11-12H2,1H3;;;;5*1H2/q;;;;-1;2*+1;;;;;/p-1/t26?,27-,28?;22-;21-;9-;;;;;;;;/m0000......../s1
InChIKeyKCJVDPOARPTGAG-KBANRCHBSA-M
MW2327.38 g/mol
LogP10.02
Rot. Bonds23

About disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate

disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate (PubChem CID 159093706) has the molecular formula C93H83Cl12IN8Na2O16S5 and a molecular weight of 2327.38 g/mol. Its IUPAC name is disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate.

Molecular Properties

Compound Namedisodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate
PubChem CID159093706
Molecular FormulaC93H83Cl12IN8Na2O16S5
Molecular Weight2327.38 g/mol
Exact Mass2319.96
IUPAC Namedisodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate
SMILESCOC(=O)[C@@H](N)Cc1ccc(N)cc1.COC(=O)[C@H](Cc1ccc2c(c1)C(Sc1ccccc1)CC(c1c(Cl)cccc1Cl)N2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.S.S.S.S.[Na+].[Na+].[O-][I+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/C32H26Cl4N2O3S.C26H18Cl4N2O3.C25H16Cl4N2O3.C10H14N2O2.IO4.2Na.H2O.4H2S/c1-41-32(40)27(38-31(39)30-23(35)11-6-12-24(30)36)16-18-13-14-25-20(15-18)28(42-19-7-3-2-4-8-19)17-26(37-25)29-21(33)9-5-10-22(29)34;1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28;26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29;1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;2-1(3,4)5;;;;;;;/h2-15,26-28,37H,16-17H2,1H3,(H,38,39);2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34);2-5,9H,6,11-12H2,1H3;;;;5*1H2/q;;;;-1;2*+1;;;;;/p-1/t26?,27-,28?;22-;21-;9-;;;;;;;;/m0000......../s1
InChIKeyKCJVDPOARPTGAG-KBANRCHBSA-M
XLogP10.02
TPSA415.59 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.38
LogP ≤ 510.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate?
The IUPAC name of disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate (CID 159093706) is disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate.
What is the SMILES notation for disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate?
The canonical SMILES for disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate is COC(=O)[C@@H](N)Cc1ccc(N)cc1.COC(=O)[C@H](Cc1ccc2c(c1)C(Sc1ccccc1)CC(c1c(Cl)cccc1Cl)N2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.S.S.S.S.[Na+].[Na+].[O-][I+3]([O-])([O-])[O-].[OH-].
What is the InChIKey of disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate?
The InChIKey is KCJVDPOARPTGAG-KBANRCHBSA-M. The full InChI is InChI=1S/C32H26Cl4N2O3S.C26H18Cl4N2O3.C25H16Cl4N2O3.C10H14N2O2.IO4.2Na.H2O.4H2S/c1-41-32(40)27(38-31(39)30-23(35)11-6-12-24(30)36)16-18-13-14-25-20(15-18)28(42-19-7-3-2-4-8-19)17-26(37-25)29-21(33)9-5-10-22(29)34;1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28;26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29;1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;2-1(3,4)5;;;;;;;/h2-15,26-28,37H,16-17H2,1H3,(H,38,39);2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34);2-5,9H,6,11-12H2,1H3;;;;5*1H2/q;;;;-1;2*+1;;;;;/p-1/t26?,27-,28?;22-;21-;9-;;;;;;;;/m0000......../s1.
What are the key properties of disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate?
disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate has a molecular weight of 2327.38 g/mol, XLogP of 10.02, 23 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;methyl (2S)-2-amino-3-(4-aminophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;sulfane;hydroxide;periodate is sourced from PubChem (CID 159093706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).