(2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

C34H33FN6O6 — CID 130460542

About (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 130460542) has the molecular formula C34H33FN6O6 and a molecular weight of 640.67 g/mol. Its IUPAC name is (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 130460542
• Molecular Formula: C34H33FN6O6
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.24
• IUPAC Name: (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)[C@H](O)C(=O)NC1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)(C)C)NC1=O
• InChI: InChI=1S/C34H33FN6O6/c1-15(2)25(42)29(44)38-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)39-32(34)46-23)27-24(30-37-18(13-36)14-45-30)40-31(47-27)26(33(3,4)5)41-28(22)43/h6-10,12,14-15,22,25-26,32,39,42H,11H2,1-5H3,(H,38,44)(H,41,43)/t22?,25-,26+,32+,34-/m0/s1
• InChIKey: SUAMTRMVPBQBLI-NSIXLGHUSA-N
• XLogP: 4.08
• TPSA: 175.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (CID 130460542) is (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)NC1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)(C)C)NC1=O.

What is the InChIKey of (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The InChIKey is SUAMTRMVPBQBLI-NSIXLGHUSA-N. The full InChI is InChI=1S/C34H33FN6O6/c1-15(2)25(42)29(44)38-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)39-32(34)46-23)27-24(30-37-18(13-36)14-45-30)40-31(47-27)26(33(3,4)5)41-28(22)43/h6-10,12,14-15,22,25-26,32,39,42H,11H2,1-5H3,(H,38,44)(H,41,43)/t22?,25-,26+,32+,34-/m0/s1.

What are the key properties of (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 640.67 g/mol, XLogP of 4.08, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 130460542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).