6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea

C66H96N10O15S — CID 144566325

About 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea (PubChem CID 144566325) has the molecular formula C66H96N10O15S and a molecular weight of 1301.62 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea.

Molecular Properties

• Compound Name: 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea
• PubChem CID: 144566325
• Molecular Formula: C66H96N10O15S
• Molecular Weight: 1301.62 g/mol
• Exact Mass: 1300.68
• IUPAC Name: 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea
• SMILES: C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(O)N5C(=O)OCc4ccc(NC)cc4)c(OC)cc3C(=O)N2C1.CC.CCC.CCCC(C=O)NC(=O)CNC.NC(N)=O.O=CCCCCCN1C(=O)CC(S)C1=O
• InChI: InChI=1S/C42H47N5O9.C10H15NO3S.C8H16N2O2.C3H8.C2H6.CH4N2O/c1-25-15-29-21-44-32-19-37(35(52-4)17-30(32)39(48)45(29)22-25)54-13-7-6-8-14-55-38-20-33-31(18-36(38)53-5)40(49)46-23-26(2)16-34(46)41(50)47(33)42(51)56-24-27-9-11-28(43-3)12-10-27;12-6-4-2-1-3-5-11-9(13)7-8(15)10(11)14;1-3-4-7(6-11)10-8(12)5-9-2;1-3-2;1-2;2-1(3)4/h9-12,17-21,29,34,41,43,50H,1-2,6-8,13-16,22-24H2,3-5H3;6,8,15H,1-5,7H2;6-7,9H,3-5H2,1-2H3,(H,10,12);3H2,1-2H3;1-2H3;(H4,2,3,4)
• InChIKey: DWXOIBFVOALULL-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 333.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.62
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea?

The IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea (CID 144566325) is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea.

What is the SMILES notation for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea?

The canonical SMILES for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea is C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(O)N5C(=O)OCc4ccc(NC)cc4)c(OC)cc3C(=O)N2C1.CC.CCC.CCCC(C=O)NC(=O)CNC.NC(N)=O.O=CCCCCCN1C(=O)CC(S)C1=O.

What is the InChIKey of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea?

The InChIKey is DWXOIBFVOALULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O9.C10H15NO3S.C8H16N2O2.C3H8.C2H6.CH4N2O/c1-25-15-29-21-44-32-19-37(35(52-4)17-30(32)39(48)45(29)22-25)54-13-7-6-8-14-55-38-20-33-31(18-36(38)53-5)40(49)46-23-26(2)16-34(46)41(50)47(33)42(51)56-24-27-9-11-28(43-3)12-10-27;12-6-4-2-1-3-5-11-9(13)7-8(15)10(11)14;1-3-4-7(6-11)10-8(12)5-9-2;1-3-2;1-2;2-1(3)4/h9-12,17-21,29,34,41,43,50H,1-2,6-8,13-16,22-24H2,3-5H3;6,8,15H,1-5,7H2;6-7,9H,3-5H2,1-2H3,(H,10,12);3H2,1-2H3;1-2H3;(H4,2,3,4).

What are the key properties of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea?

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea has a molecular weight of 1301.62 g/mol, XLogP of 8.06, 25 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal;ethane;2-(methylamino)-N-(1-oxopentan-2-yl)acetamide;[4-(methylamino)phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;propane;urea is sourced from PubChem (CID 144566325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).