4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide

C61H77FN8O13S — CID 170751966

About 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide

4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide (PubChem CID 170751966) has the molecular formula C61H77FN8O13S and a molecular weight of 1181.39 g/mol. Its IUPAC name is 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide
• PubChem CID: 170751966
• Molecular Formula: C61H77FN8O13S
• Molecular Weight: 1181.39 g/mol
• Exact Mass: 1180.53
• IUPAC Name: 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide
• SMILES: CC.CC.CNCC(=O)NCOCCOC.Cc1c(F)cc2nc3c(c4c2c1CCC4C)Cn1c-3cc2c(c1=O)COC(=O)C2O.O=CC(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1
• InChI: InChI=1S/C27H30N4O6S.C23H19FN2O4.C7H16N2O3.2C2H6/c32-17-20(13-19-5-2-1-3-6-19)30-25(35)16-29-24(34)15-28-23(33)8-4-7-18-9-11-21(12-10-18)31-26(36)14-22(38)27(31)37;1-9-3-4-11-10(2)15(24)6-16-19(11)18(9)13-7-26-17(20(13)25-16)5-12-14(22(26)28)8-30-23(29)21(12)27;1-8-5-7(10)9-6-12-4-3-11-2;2*1-2/h1-3,5-6,9-12,17,20,22,38H,4,7-8,13-16H2,(H,28,33)(H,29,34)(H,30,35);5-6,9,21,27H,3-4,7-8H2,1-2H3;8H,3-6H2,1-2H3,(H,9,10);2*1-2H3
• InChIKey: OCRCGZDFITVGLC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 282.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.39
LogP ≤ 5	4.74
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 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide?

The IUPAC name of 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide (CID 170751966) is 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide.

What is the SMILES notation for 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide?

The canonical SMILES for 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide is CC.CC.CNCC(=O)NCOCCOC.Cc1c(F)cc2nc3c(c4c2c1CCC4C)Cn1c-3cc2c(c1=O)COC(=O)C2O.O=CC(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1.

What is the InChIKey of 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide?

The InChIKey is OCRCGZDFITVGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S.C23H19FN2O4.C7H16N2O3.2C2H6/c32-17-20(13-19-5-2-1-3-6-19)30-25(35)16-29-24(34)15-28-23(33)8-4-7-18-9-11-21(12-10-18)31-26(36)14-22(38)27(31)37;1-9-3-4-11-10(2)15(24)6-16-19(11)18(9)13-7-26-17(20(13)25-16)5-12-14(22(26)28)8-30-23(29)21(12)27;1-8-5-7(10)9-6-12-4-3-11-2;2*1-2/h1-3,5-6,9-12,17,20,22,38H,4,7-8,13-16H2,(H,28,33)(H,29,34)(H,30,35);5-6,9,21,27H,3-4,7-8H2,1-2H3;8H,3-6H2,1-2H3,(H,9,10);2*1-2H3.

What are the key properties of 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide?

4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide has a molecular weight of 1181.39 g/mol, XLogP of 4.74, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide is sourced from PubChem (CID 170751966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).