2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide

C33H35FN4O7 — CID 163575331

About 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide

2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide (PubChem CID 163575331) has the molecular formula C33H35FN4O7 and a molecular weight of 618.66 g/mol. Its IUPAC name is 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide.

Molecular Properties

• Compound Name: 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide
• PubChem CID: 163575331
• Molecular Formula: C33H35FN4O7
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.25
• IUPAC Name: 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(OCCC(=O)CN)C1CC1)CC3
• InChI: InChI=1S/C33H35FN4O7/c1-3-33(43)21-10-25-28-19(13-38(25)31(41)20(21)14-45-32(33)42)27-23(7-6-18-15(2)22(34)11-24(36-28)26(18)27)37-30(40)29(16-4-5-16)44-9-8-17(39)12-35/h10-11,16,23,29,43H,3-9,12-14,35H2,1-2H3,(H,37,40)/t23-,29?,33-/m0/s1
• InChIKey: JJRJIWJQVLJBRT-GYNKLTKOSA-N
• XLogP: 2.34
• TPSA: 162.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide?

The IUPAC name of 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide (CID 163575331) is 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide.

What is the SMILES notation for 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide?

The canonical SMILES for 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(OCCC(=O)CN)C1CC1)CC3.

What is the InChIKey of 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide?

The InChIKey is JJRJIWJQVLJBRT-GYNKLTKOSA-N. The full InChI is InChI=1S/C33H35FN4O7/c1-3-33(43)21-10-25-28-19(13-38(25)31(41)20(21)14-45-32(33)42)27-23(7-6-18-15(2)22(34)11-24(36-28)26(18)27)37-30(40)29(16-4-5-16)44-9-8-17(39)12-35/h10-11,16,23,29,43H,3-9,12-14,35H2,1-2H3,(H,37,40)/t23-,29?,33-/m0/s1.

What are the key properties of 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide?

2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide has a molecular weight of 618.66 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-3-oxobutoxy)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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]acetamide is sourced from PubChem (CID 163575331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).