6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene

C55H71FN8O13S — CID 170751642

About 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene (PubChem CID 170751642) has the molecular formula C55H71FN8O13S and a molecular weight of 1103.28 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene.

Molecular Properties

• Compound Name: 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene
• PubChem CID: 170751642
• Molecular Formula: C55H71FN8O13S
• Molecular Weight: 1103.28 g/mol
• Exact Mass: 1102.48
• IUPAC Name: 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene
• SMILES: CC.CNCC(=O)NCC(=O)NCOCCOCC1(C)CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)C2O.Cc1ccccc1.O=CCNC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O
• InChI: InChI=1S/C32H36FN5O8.C14H21N3O5S.C7H8.C2H6/c1-16-17-4-5-32(2,14-44-6-7-45-15-36-25(40)11-35-24(39)10-34-3)27-19-12-38-23(28(19)37-22(26(17)27)9-21(16)33)8-18-20(30(38)42)13-46-31(43)29(18)41;18-7-5-15-12(20)9-16-11(19)4-2-1-3-6-17-13(21)8-10(23)14(17)22;1-7-5-3-2-4-6-7;1-2/h8-9,29,34,41H,4-7,10-15H2,1-3H3,(H,35,39)(H,36,40);7,10,23H,1-6,8-9H2,(H,15,20)(H,16,19);2-6H,1H3;1-2H3
• InChIKey: JAIXMXNLDRNOHT-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 282.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.28
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene?

The IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene (CID 170751642) is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene.

What is the SMILES notation for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene?

The canonical SMILES for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene is CC.CNCC(=O)NCC(=O)NCOCCOCC1(C)CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)C2O.Cc1ccccc1.O=CCNC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.

What is the InChIKey of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene?

The InChIKey is JAIXMXNLDRNOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O8.C14H21N3O5S.C7H8.C2H6/c1-16-17-4-5-32(2,14-44-6-7-45-15-36-25(40)11-35-24(39)10-34-3)27-19-12-38-23(28(19)37-22(26(17)27)9-21(16)33)8-18-20(30(38)42)13-46-31(43)29(18)41;18-7-5-15-12(20)9-16-11(19)4-2-1-3-6-17-13(21)8-10(23)14(17)22;1-7-5-3-2-4-6-7;1-2/h8-9,29,34,41H,4-7,10-15H2,1-3H3,(H,35,39)(H,36,40);7,10,23H,1-6,8-9H2,(H,15,20)(H,16,19);2-6H,1H3;1-2H3.

What are the key properties of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene?

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene has a molecular weight of 1103.28 g/mol, XLogP of 2.67, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene is sourced from PubChem (CID 170751642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).