(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

C34H34N6O6 — CID 70674292

About (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 70674292) has the molecular formula C34H34N6O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 70674292
• Molecular Formula: C34H34N6O6
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.25
• IUPAC Name: (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)(C)C)NC1=O
• InChI: InChI=1S/C34H34N6O6/c1-16(2)25(41)29(43)37-22-13-17-10-11-23-20(12-17)34(19-8-6-7-9-21(19)38-32(34)45-23)27-24(30-36-18(14-35)15-44-30)39-31(46-27)26(33(3,4)5)40-28(22)42/h6-12,15-16,22,25-26,32,38,41H,13H2,1-5H3,(H,37,43)(H,40,42)/t22-,25-,26+,32+,34?/m0/s1
• InChIKey: VYBQKXNCDJRTTK-WKKWTFNGSA-N
• XLogP: 3.94
• TPSA: 175.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (CID 70674292) is (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)(C)C)NC1=O.

What is the InChIKey of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The InChIKey is VYBQKXNCDJRTTK-WKKWTFNGSA-N. The full InChI is InChI=1S/C34H34N6O6/c1-16(2)25(41)29(43)37-22-13-17-10-11-23-20(12-17)34(19-8-6-7-9-21(19)38-32(34)45-23)27-24(30-36-18(14-35)15-44-30)39-31(46-27)26(33(3,4)5)40-28(22)42/h6-12,15-16,22,25-26,32,38,41H,13H2,1-5H3,(H,37,43)(H,40,42)/t22-,25-,26+,32+,34?/m0/s1.

What are the key properties of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 622.68 g/mol, XLogP of 3.94, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 70674292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).