2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile

C34H33N5O6 — CID 158378916

About 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile

2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 158378916) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 158378916
• Molecular Formula: C34H33N5O6
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.24
• IUPAC Name: 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile
• SMILES: CC(C)[C@H](O)C(=O)C[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C34H33N5O6/c1-16(2)26-32-39-27(31-36-20(14-35)15-43-31)29(45-32)34-21-7-5-6-8-23(21)37-33(34)44-25-10-9-18(12-22(25)34)11-19(30(42)38-26)13-24(40)28(41)17(3)4/h5-10,12,15-17,19,26,28,33,37,41H,11,13H2,1-4H3,(H,38,42)/t19-,26+,28+,33+,34?/m1/s1
• InChIKey: GVNVQOJCOLEWPJ-OVBDJMTPSA-N
• XLogP: 4.64
• TPSA: 163.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile (CID 158378916) is 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile is CC(C)[C@H](O)C(=O)C[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is GVNVQOJCOLEWPJ-OVBDJMTPSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-16(2)26-32-39-27(31-36-20(14-35)15-43-31)29(45-32)34-21-7-5-6-8-23(21)37-33(34)44-25-10-9-18(12-22(25)34)11-19(30(42)38-26)13-24(40)28(41)17(3)4/h5-10,12,15-17,19,26,28,33,37,41H,11,13H2,1-4H3,(H,38,42)/t19-,26+,28+,33+,34?/m1/s1.

What are the key properties of 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile?

2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 607.67 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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-22-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 158378916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).