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-[[2,6-dichloro-4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide

C137H147Cl10N12NaO18S4 — CID 162068893

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-[[2,6-dichloro-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-[[2,6-dichloro-4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide (PubChem CID 162068893) has the molecular formula C137H147Cl10N12NaO18S4 and a molecular weight of 2755.54 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-[[2,6-dichloro-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-[[2,6-dichloro-4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide
• PubChem CID: 162068893
• Molecular Formula: C137H147Cl10N12NaO18S4
• Molecular Weight: 2755.54 g/mol
• Exact Mass: 2748.66
• 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-[[2,6-dichloro-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)c1c(Cl)cc(CC2CCNCC2)cc1Cl.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)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.C32H29Cl4N3O3.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;1-42-32(41)28(39-31(40)30-24(35)15-20(16-25(30)36)13-18-9-11-37-12-10-18)17-19-5-7-26-21(14-19)6-8-27(38-26)29-22(33)3-2-4-23(29)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);2-8,14-16,18,28,37H,9-13,17H2,1H3,(H,39,40);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-;2*28-;15-;;;;;;;/m0000......./s1
• InChIKey: ZAUUYEIKWWBSRI-OVBGMICWSA-M
• XLogP: 26.76
• TPSA: 431.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2755.54
LogP ≤ 5	26.76
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-[[2,6-dichloro-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-[[2,6-dichloro-4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;sulfane;hydroxide (CID 162068893) 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-[[2,6-dichloro-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-[[2,6-dichloro-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-[[2,6-dichloro-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)c1c(Cl)cc(CC2CCNCC2)cc1Cl.COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)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-[[2,6-dichloro-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 ZAUUYEIKWWBSRI-OVBGMICWSA-M. The full InChI is InChI=1S/C37H39Cl2N3O5.C32H29Cl4N3O3.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;1-42-32(41)28(39-31(40)30-24(35)15-20(16-25(30)36)13-18-9-11-37-12-10-18)17-19-5-7-26-21(14-19)6-8-27(38-26)29-22(33)3-2-4-23(29)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);2-8,14-16,18,28,37H,9-13,17H2,1H3,(H,39,40);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-;2*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-[[2,6-dichloro-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-[[2,6-dichloro-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 2755.54 g/mol, XLogP of 26.76, 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-[[2,6-dichloro-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 162068893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).