(2S)-N-[(9R,16S,19S)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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 70673712

About (2S)-N-[(9R,16S,19S)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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 70673712) has the molecular formula C34H34N6O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is (2S)-N-[(9R,16S,19S)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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: 70673712
• Molecular Formula: C34H34N6O6
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.25
• IUPAC Name: (2S)-N-[(9R,16S,19S)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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: Cc1oc(-c2nc3oc2C24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)nc1C#N
• InChI: InChI=1S/C34H34N6O6/c1-15(2)25-31-40-26(32-37-23(14-35)17(5)44-32)28(46-31)34-19-8-6-7-9-21(19)38-33(34)45-24-11-10-18(12-20(24)34)13-22(29(42)39-25)36-30(43)27(41)16(3)4/h6-12,15-16,22,25,27,33,38,41H,13H2,1-5H3,(H,36,43)(H,39,42)/t22-,25-,27-,33+,34?/m0/s1
• InChIKey: NBNVZKJBTMJUGR-DNUCTDFASA-N
• XLogP: 3.86
• TPSA: 175.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9R,16S,19S)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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 70673712) is (2S)-N-[(9R,16S,19S)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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 Cc1oc(-c2nc3oc2C24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)nc1C#N.

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

What are the key properties of (2S)-N-[(9R,16S,19S)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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 3.86, 5 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)-22-(4-cyano-5-methyl-1,3-oxazol-2-yl)-17-oxo-19-propan-2-yl-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 70673712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).