(3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide

C31H33BrFN3O5 — CID 170236344

About (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide

(3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide (PubChem CID 170236344) has the molecular formula C31H33BrFN3O5 and a molecular weight of 626.52 g/mol. Its IUPAC name is (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide.

Molecular Properties

• Compound Name: (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide
• PubChem CID: 170236344
• Molecular Formula: C31H33BrFN3O5
• Molecular Weight: 626.52 g/mol
• Exact Mass: 625.16
• IUPAC Name: (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Br)c3c1c2[C@@H](NC(=O)C[C@H](C)C(C)(C)C)CC3
• InChI: InChI=1S/C31H33BrFN3O5/c1-6-31(40)18-10-22-27-16(12-36(22)28(38)17(18)13-41-29(31)39)25-20(34-23(37)9-14(2)30(3,4)5)8-7-15-24(25)21(35-27)11-19(33)26(15)32/h10-11,14,20,40H,6-9,12-13H2,1-5H3,(H,34,37)/t14-,20-,31-/m0/s1
• InChIKey: KFJSUANIFBPODD-TZIWZYDRSA-N
• XLogP: 5.16
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide?

The IUPAC name of (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide (CID 170236344) is (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide.

What is the SMILES notation for (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide?

The canonical SMILES for (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Br)c3c1c2[C@@H](NC(=O)C[C@H](C)C(C)(C)C)CC3.

What is the InChIKey of (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide?

The InChIKey is KFJSUANIFBPODD-TZIWZYDRSA-N. The full InChI is InChI=1S/C31H33BrFN3O5/c1-6-31(40)18-10-22-27-16(12-36(22)28(38)17(18)13-41-29(31)39)25-20(34-23(37)9-14(2)30(3,4)5)8-7-15-24(25)21(35-27)11-19(33)26(15)32/h10-11,14,20,40H,6-9,12-13H2,1-5H3,(H,34,37)/t14-,20-,31-/m0/s1.

What are the key properties of (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide?

(3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide has a molecular weight of 626.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(10S,23S)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-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]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 170236344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).