2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide

C36H39N5O7 — CID 158503698

About 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide

2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide (PubChem CID 158503698) has the molecular formula C36H39N5O7 and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide
• PubChem CID: 158503698
• Molecular Formula: C36H39N5O7
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.28
• IUPAC Name: 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide
• SMILES: CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(C(=O)N(C)C)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C36H39N5O7/c1-17(2)27-33-40-28(32-37-24(16-46-32)34(45)41(5)6)30(48-33)36-21-9-7-8-10-23(21)38-35(36)47-26-12-11-19(14-22(26)36)13-20(31(44)39-27)15-25(42)29(43)18(3)4/h7-12,14,16-18,20,27,29,35,38,43H,13,15H2,1-6H3,(H,39,44)/t20?,27-,29-,35-,36?/m0/s1
• InChIKey: HKFFBERLKPQELN-UNCPRQNRSA-N
• XLogP: 4.47
• TPSA: 160.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide (CID 158503698) is 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide is CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(C(=O)N(C)C)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide?

The InChIKey is HKFFBERLKPQELN-UNCPRQNRSA-N. The full InChI is InChI=1S/C36H39N5O7/c1-17(2)27-33-40-28(32-37-24(16-46-32)34(45)41(5)6)30(48-33)36-21-9-7-8-10-23(21)38-35(36)47-26-12-11-19(14-22(26)36)13-20(31(44)39-27)15-25(42)29(43)18(3)4/h7-12,14,16-18,20,27,29,35,38,43H,13,15H2,1-6H3,(H,39,44)/t20?,27-,29-,35-,36?/m0/s1.

What are the key properties of 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide?

2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 653.74 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S,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]-N,N-dimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 158503698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).