sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide

C137H149Cl8N12NaO18S4 — CID 159259034

About sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide

sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide (PubChem CID 159259034) has the molecular formula C137H149Cl8N12NaO18S4 and a molecular weight of 2686.65 g/mol. Its IUPAC name is sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide
• PubChem CID: 159259034
• Molecular Formula: C137H149Cl8N12NaO18S4
• Molecular Weight: 2686.65 g/mol
• Exact Mass: 2680.74
• IUPAC Name: sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)O)cc2)CC1.COC(=O)[C@@H](N)Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCNCC2)cc1.O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccc(CC2CCNCC2)cc1.S.S.S.S.[Na+].[OH-]
• InChI: InChI=1S/C37H39Cl2N3O5.C32H31Cl2N3O3.C31H29Cl2N3O3.C19H16Cl2N2O2.C18H25NO4.Na.H2O.4H2S/c1-37(2,3)47-36(45)42-18-16-24(17-19-42)20-23-8-11-26(12-9-23)34(43)41-32(35(44)46-4)22-25-10-14-30-27(21-25)13-15-31(40-30)33-28(38)6-5-7-29(33)39;1-40-32(39)29(37-31(38)23-8-5-20(6-9-23)17-21-13-15-35-16-14-21)19-22-7-11-27-24(18-22)10-12-28(36-27)30-25(33)3-2-4-26(30)34;32-24-2-1-3-25(33)29(24)27-11-9-23-17-21(6-10-26(23)35-27)18-28(31(38)39)36-30(37)22-7-4-19(5-8-22)16-20-12-14-34-15-13-20;1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21;1-18(2,3)23-17(22)19-10-8-14(9-11-19)12-13-4-6-15(7-5-13)16(20)21;;;;;;/h5-15,21,24,32H,16-20,22H2,1-4H3,(H,41,43);2-12,18,21,29,35H,13-17,19H2,1H3,(H,37,38);1-11,17,20,28,34H,12-16,18H2,(H,36,37)(H,38,39);2-9,15H,10,22H2,1H3;4-7,14H,8-12H2,1-3H3,(H,20,21);;5*1H2/q;;;;;+1;;;;;/p-1/t32-;29-;28-;15-;;;;;;;/m0000......./s1
• InChIKey: KWGQHMSDXNHMRH-WJZKRAITSA-M
• XLogP: 25.46
• TPSA: 431.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2686.65
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide?

The IUPAC name of sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide (CID 159259034) is sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide.

What is the SMILES notation for sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide?

The canonical SMILES for sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide is CC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)O)cc2)CC1.COC(=O)[C@@H](N)Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCNCC2)cc1.O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccc(CC2CCNCC2)cc1.S.S.S.S.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide?

The InChIKey is KWGQHMSDXNHMRH-WJZKRAITSA-M. The full InChI is InChI=1S/C37H39Cl2N3O5.C32H31Cl2N3O3.C31H29Cl2N3O3.C19H16Cl2N2O2.C18H25NO4.Na.H2O.4H2S/c1-37(2,3)47-36(45)42-18-16-24(17-19-42)20-23-8-11-26(12-9-23)34(43)41-32(35(44)46-4)22-25-10-14-30-27(21-25)13-15-31(40-30)33-28(38)6-5-7-29(33)39;1-40-32(39)29(37-31(38)23-8-5-20(6-9-23)17-21-13-15-35-16-14-21)19-22-7-11-27-24(18-22)10-12-28(36-27)30-25(33)3-2-4-26(30)34;32-24-2-1-3-25(33)29(24)27-11-9-23-17-21(6-10-26(23)35-27)18-28(31(38)39)36-30(37)22-7-4-19(5-8-22)16-20-12-14-34-15-13-20;1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21;1-18(2,3)23-17(22)19-10-8-14(9-11-19)12-13-4-6-15(7-5-13)16(20)21;;;;;;/h5-15,21,24,32H,16-20,22H2,1-4H3,(H,41,43);2-12,18,21,29,35H,13-17,19H2,1H3,(H,37,38);1-11,17,20,28,34H,12-16,18H2,(H,36,37)(H,38,39);2-9,15H,10,22H2,1H3;4-7,14H,8-12H2,1-3H3,(H,20,21);;5*1H2/q;;;;;+1;;;;;/p-1/t32-;29-;28-;15-;;;;;;;/m0000......./s1.

What are the key properties of sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide?

sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide has a molecular weight of 2686.65 g/mol, XLogP of 25.46, 31 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-[[4-[[(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]piperidine-1-carboxylate;(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoic acid;methyl (2S)-2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide is sourced from PubChem (CID 159259034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).