(2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide

C35H35N7O6 — CID 70935386

About (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide

(2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide (PubChem CID 70935386) has the molecular formula C35H35N7O6 and a molecular weight of 649.71 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide
• PubChem CID: 70935386
• Molecular Formula: C35H35N7O6
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.26
• IUPAC Name: (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide
• SMILES: CC(C)C1NC(=O)C(NC(=O)[C@@H](O)C(C)C)Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc1nc2-c1nc(-c2ncc[nH]2)co1
• InChI: InChI=1S/C35H35N7O6/c1-16(2)25-33-42-26(32-39-23(15-46-32)29-36-11-12-37-29)28(48-33)35-19-7-5-6-8-21(19)40-34(35)47-24-10-9-18(13-20(24)35)14-22(30(44)41-25)38-31(45)27(43)17(3)4/h5-13,15-17,22,25,27,34,40,43H,14H2,1-4H3,(H,36,37)(H,38,45)(H,41,44)/t22?,25?,27-,34?,35-/m0/s1
• InChIKey: OYTSRXYLNVTOBZ-RZXKHGBNSA-N
• XLogP: 4.07
• TPSA: 180.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide?

The IUPAC name of (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide (CID 70935386) is (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide?

The canonical SMILES for (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide is CC(C)C1NC(=O)C(NC(=O)[C@@H](O)C(C)C)Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc1nc2-c1nc(-c2ncc[nH]2)co1.

What is the InChIKey of (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide?

The InChIKey is OYTSRXYLNVTOBZ-RZXKHGBNSA-N. The full InChI is InChI=1S/C35H35N7O6/c1-16(2)25-33-42-26(32-39-23(15-46-32)29-36-11-12-37-29)28(48-33)35-19-7-5-6-8-21(19)40-34(35)47-24-10-9-18(13-20(24)35)14-22(30(44)41-25)38-31(45)27(43)17(3)4/h5-13,15-17,22,25,27,34,40,43H,14H2,1-4H3,(H,36,37)(H,38,45)(H,41,44)/t22?,25?,27-,34?,35-/m0/s1.

What are the key properties of (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide?

(2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide has a molecular weight of 649.71 g/mol, XLogP of 4.07, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-N-[(1S)-22-[4-(1H-imidazol-2-yl)-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]-3-methylbutanamide is sourced from PubChem (CID 70935386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).