tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane

C114H135Cl4N13O9S — CID 162000302

About tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane

tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane (PubChem CID 162000302) has the molecular formula C114H135Cl4N13O9S and a molecular weight of 2005.29 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane
• PubChem CID: 162000302
• Molecular Formula: C114H135Cl4N13O9S
• Molecular Weight: 2005.29 g/mol
• Exact Mass: 2001.90
• IUPAC Name: tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane
• SMILES: CNCc1cccnc1.Cc1cc([C@@H](C)[C@H]2CCC(Cc3ccc(C(=O)O)cc3)C2)cnc1Cl.Cc1cc([C@@H](C)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)N2C(=O)OC(C)(C)C)cnc1Cl.Cc1cc([C@@H](O)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)C2)cnc1Cl.Cc1cc([C@@H](O)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)C2)cnc1Cl.S
• InChI: InChI=1S/C32H39ClN4O3.2C27H30ClN3O2.C21H24ClNO2.C7H10N2.H2S/c1-21-16-26(19-35-29(21)33)22(2)28-14-13-27(37(28)31(39)40-32(3,4)5)17-23-9-11-25(12-10-23)30(38)36(6)20-24-8-7-15-34-18-24;2*1-18-12-24(16-30-26(18)28)25(32)23-10-7-20(14-23)13-19-5-8-22(9-6-19)27(33)31(2)17-21-4-3-11-29-15-21;1-13-9-19(12-23-20(13)22)14(2)18-8-5-16(11-18)10-15-3-6-17(7-4-15)21(24)25;1-8-5-7-3-2-4-9-6-7;/h7-12,15-16,18-19,22,27-28H,13-14,17,20H2,1-6H3;2*3-6,8-9,11-12,15-16,20,23,25,32H,7,10,13-14,17H2,1-2H3;3-4,6-7,9,12,14,16,18H,5,8,10-11H2,1-2H3,(H,24,25);2-4,6,8H,5H2,1H3;1H2/t22-,27+,28-;2*20-,23-,25-;14-,16?,18-;;/m1000../s1
• InChIKey: YSCRSPXVJKOYEQ-DSCFCPAQSA-N
• XLogP: 24.05
• TPSA: 283.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.29
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane?

The IUPAC name of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane (CID 162000302) is tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane?

The canonical SMILES for tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane is CNCc1cccnc1.Cc1cc([C@@H](C)[C@H]2CCC(Cc3ccc(C(=O)O)cc3)C2)cnc1Cl.Cc1cc([C@@H](C)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)N2C(=O)OC(C)(C)C)cnc1Cl.Cc1cc([C@@H](O)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)C2)cnc1Cl.Cc1cc([C@@H](O)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)C2)cnc1Cl.S.

What is the InChIKey of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane?

The InChIKey is YSCRSPXVJKOYEQ-DSCFCPAQSA-N. The full InChI is InChI=1S/C32H39ClN4O3.2C27H30ClN3O2.C21H24ClNO2.C7H10N2.H2S/c1-21-16-26(19-35-29(21)33)22(2)28-14-13-27(37(28)31(39)40-32(3,4)5)17-23-9-11-25(12-10-23)30(38)36(6)20-24-8-7-15-34-18-24;2*1-18-12-24(16-30-26(18)28)25(32)23-10-7-20(14-23)13-19-5-8-22(9-6-19)27(33)31(2)17-21-4-3-11-29-15-21;1-13-9-19(12-23-20(13)22)14(2)18-8-5-16(11-18)10-15-3-6-17(7-4-15)21(24)25;1-8-5-7-3-2-4-9-6-7;/h7-12,15-16,18-19,22,27-28H,13-14,17,20H2,1-6H3;2*3-6,8-9,11-12,15-16,20,23,25,32H,7,10,13-14,17H2,1-2H3;3-4,6-7,9,12,14,16,18H,5,8,10-11H2,1-2H3,(H,24,25);2-4,6,8H,5H2,1H3;1H2/t22-,27+,28-;2*20-,23-,25-;14-,16?,18-;;/m1000../s1.

What are the key properties of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane?

tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane has a molecular weight of 2005.29 g/mol, XLogP of 24.05, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;bis(4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);N-methyl-1-pyridin-3-ylmethanamine;sulfane is sourced from PubChem (CID 162000302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).