2-cyclopropyl-2-(3,3-dimethylbutoxy)-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

C35H40FN3O6 — CID 169038115

About 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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-cyclopropyl-2-(3,3-dimethylbutoxy)-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 169038115) has the molecular formula C35H40FN3O6 and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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-cyclopropyl-2-(3,3-dimethylbutoxy)-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: 169038115
• Molecular Formula: C35H40FN3O6
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.29
• IUPAC Name: 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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(C)(C)C)C1CC1)CC3
• InChI: InChI=1S/C35H40FN3O6/c1-6-35(43)22-13-26-29-20(15-39(26)32(41)21(22)16-45-33(35)42)28-24(10-9-19-17(2)23(36)14-25(37-29)27(19)28)38-31(40)30(18-7-8-18)44-12-11-34(3,4)5/h13-14,18,24,30,43H,6-12,15-16H2,1-5H3,(H,38,40)/t24-,30?,35-/m0/s1
• InChIKey: WLRFDWWWHXMMAW-HTCKONCDSA-N
• XLogP: 4.86
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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-cyclopropyl-2-(3,3-dimethylbutoxy)-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 169038115) is 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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-cyclopropyl-2-(3,3-dimethylbutoxy)-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-cyclopropyl-2-(3,3-dimethylbutoxy)-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(C)(C)C)C1CC1)CC3.

What is the InChIKey of 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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 WLRFDWWWHXMMAW-HTCKONCDSA-N. The full InChI is InChI=1S/C35H40FN3O6/c1-6-35(43)22-13-26-29-20(15-39(26)32(41)21(22)16-45-33(35)42)28-24(10-9-19-17(2)23(36)14-25(37-29)27(19)28)38-31(40)30(18-7-8-18)44-12-11-34(3,4)5/h13-14,18,24,30,43H,6-12,15-16H2,1-5H3,(H,38,40)/t24-,30?,35-/m0/s1.

What are the key properties of 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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-cyclopropyl-2-(3,3-dimethylbutoxy)-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 617.72 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2-(3,3-dimethylbutoxy)-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 169038115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).