(2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide

C32H32ClF4N3O4 — CID 170234903

About (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide

(2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide (PubChem CID 170234903) has the molecular formula C32H32ClF4N3O4 and a molecular weight of 634.07 g/mol. Its IUPAC name is (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide
• PubChem CID: 170234903
• Molecular Formula: C32H32ClF4N3O4
• Molecular Weight: 634.07 g/mol
• Exact Mass: 633.20
• IUPAC Name: (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide
• SMILES: CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@H](NC(=O)[C@](C)(C(C)(C)C)C(F)(F)F)CC3
• InChI: InChI=1S/C32H32ClF4N3O4/c1-6-31(44)17-11-21-26-16(13-40(21)27(42)14(17)8-10-22(31)41)24-19(39-28(43)30(5,29(2,3)4)32(35,36)37)9-7-15-23(24)20(38-26)12-18(34)25(15)33/h11-12,19,44H,6-10,13H2,1-5H3,(H,39,43)/t19-,30-,31+/m1/s1
• InChIKey: WEWXCMWQXYMJDK-UQAKKXKOSA-N
• XLogP: 6.05
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.07
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide?

The IUPAC name of (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide (CID 170234903) is (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide.

What is the SMILES notation for (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide?

The canonical SMILES for (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@H](NC(=O)[C@](C)(C(C)(C)C)C(F)(F)F)CC3.

What is the InChIKey of (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide?

The InChIKey is WEWXCMWQXYMJDK-UQAKKXKOSA-N. The full InChI is InChI=1S/C32H32ClF4N3O4/c1-6-31(44)17-11-21-26-16(13-40(21)27(42)14(17)8-10-22(31)41)24-19(39-28(43)30(5,29(2,3)4)32(35,36)37)9-7-15-23(24)20(38-26)12-18(34)25(15)33/h11-12,19,44H,6-10,13H2,1-5H3,(H,39,43)/t19-,30-,31+/m1/s1.

What are the key properties of (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide?

(2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide has a molecular weight of 634.07 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-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]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 170234903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).