dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate

C95H121Cl2N11O19S4 — CID 159838283

About dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate

dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate (PubChem CID 159838283) has the molecular formula C95H121Cl2N11O19S4 and a molecular weight of 1920.24 g/mol. Its IUPAC name is dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 159838283
• Molecular Formula: C95H121Cl2N11O19S4
• Molecular Weight: 1920.24 g/mol
• Exact Mass: 1917.71
• IUPAC Name: dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate
• SMILES: C=C1C[C@@H](C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCC(C)SSc4ccccn4)c(C(=O)N4CC(=C)C[C@H]4C4CCCO4)cc3OC)cc2N)C1.C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCC(C)SSc4ccccn4)c(OC)cc3C(=O)N2C1.CCNCC.ClCCl
• InChI: InChI=1S/C48H61N5O10S2.C42H47N5O9S2.C4H11N.CH2Cl2/c1-30-21-37(39-13-11-19-59-39)52(27-30)46(54)33-23-41(57-4)43(25-35(33)49)61-17-9-6-10-18-62-44-26-36(51-48(56)63-29-32(3)64-65-45-15-7-8-16-50-45)34(24-42(44)58-5)47(55)53-28-31(2)22-38(53)40-14-12-20-60-40;1-25-15-28-21-44-31-19-36(34(52-4)17-29(31)39(48)45(28)22-25)54-13-9-6-10-14-55-37-20-32-30(18-35(37)53-5)40(49)46-23-26(2)16-33(46)41(50)47(32)42(51)56-24-27(3)57-58-38-11-7-8-12-43-38;1-3-5-4-2;2-1-3/h7-8,15-16,23-26,32,37-40H,1-2,6,9-14,17-22,27-29,49H2,3-5H3,(H,51,56);7-8,11-12,17-21,27-28,33,41,50H,1-2,6,9-10,13-16,22-24H2,3-5H3;5H,3-4H2,1-2H3;1H2/t32?,37-,38-,39?,40?;27?,28-,33-,41-;;/m00../s1
• InChIKey: NOIYXFOJTPZEAD-YFPRZYLYSA-N
• XLogP: 17.71
• TPSA: 337.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.24
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate (CID 159838283) is dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate is C=C1C[C@@H](C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCC(C)SSc4ccccn4)c(C(=O)N4CC(=C)C[C@H]4C4CCCO4)cc3OC)cc2N)C1.C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCC(C)SSc4ccccn4)c(OC)cc3C(=O)N2C1.CCNCC.ClCCl.

What is the InChIKey of dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate?

The InChIKey is NOIYXFOJTPZEAD-YFPRZYLYSA-N. The full InChI is InChI=1S/C48H61N5O10S2.C42H47N5O9S2.C4H11N.CH2Cl2/c1-30-21-37(39-13-11-19-59-39)52(27-30)46(54)33-23-41(57-4)43(25-35(33)49)61-17-9-6-10-18-62-44-26-36(51-48(56)63-29-32(3)64-65-45-15-7-8-16-50-45)34(24-42(44)58-5)47(55)53-28-31(2)22-38(53)40-14-12-20-60-40;1-25-15-28-21-44-31-19-36(34(52-4)17-29(31)39(48)45(28)22-25)54-13-9-6-10-14-55-37-20-32-30(18-35(37)53-5)40(49)46-23-26(2)16-33(46)41(50)47(32)42(51)56-24-27(3)57-58-38-11-7-8-12-43-38;1-3-5-4-2;2-1-3/h7-8,15-16,23-26,32,37-40H,1-2,6,9-14,17-22,27-29,49H2,3-5H3,(H,51,56);7-8,11-12,17-21,27-28,33,41,50H,1-2,6,9-10,13-16,22-24H2,3-5H3;5H,3-4H2,1-2H3;1H2/t32?,37-,38-,39?,40?;27?,28-,33-,41-;;/m00../s1.

What are the key properties of dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate?

dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate has a molecular weight of 1920.24 g/mol, XLogP of 17.71, 37 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 159838283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).