[[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate

C35H29BrN6O7 — CID 149351251

About [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate

[[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate (PubChem CID 149351251) has the molecular formula C35H29BrN6O7 and a molecular weight of 725.56 g/mol. Its IUPAC name is [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate.

Molecular Properties

• Compound Name: [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate
• PubChem CID: 149351251
• Molecular Formula: C35H29BrN6O7
• Molecular Weight: 725.56 g/mol
• Exact Mass: 724.13
• IUPAC Name: [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate
• SMILES: CC(C)[C@@H]1NC(=O)C(NOC(=O)c2ccccc2)Cc2ccc3c(c2)C2(c4cccc(Br)c4NC2O3)c2oc1nc2-c1nc(C(N)=O)co1
• InChI: InChI=1S/C35H29BrN6O7/c1-16(2)25-32-40-27(31-38-23(15-46-31)29(37)43)28(48-32)35-19-9-6-10-21(36)26(19)41-34(35)47-24-12-11-17(13-20(24)35)14-22(30(44)39-25)42-49-33(45)18-7-4-3-5-8-18/h3-13,15-16,22,25,34,41-42H,14H2,1-2H3,(H2,37,43)(H,39,44)/t22?,25-,34?,35?/m0/s1
• InChIKey: YGBJYWADOBRZNS-GASLTECZSA-N
• XLogP: 4.77
• TPSA: 183.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.56
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate?

The IUPAC name of [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate (CID 149351251) is [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate.

What is the SMILES notation for [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate?

The canonical SMILES for [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate is CC(C)[C@@H]1NC(=O)C(NOC(=O)c2ccccc2)Cc2ccc3c(c2)C2(c4cccc(Br)c4NC2O3)c2oc1nc2-c1nc(C(N)=O)co1.

What is the InChIKey of [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate?

The InChIKey is YGBJYWADOBRZNS-GASLTECZSA-N. The full InChI is InChI=1S/C35H29BrN6O7/c1-16(2)25-32-40-27(31-38-23(15-46-31)29(37)43)28(48-32)35-19-9-6-10-21(36)26(19)41-34(35)47-24-12-11-17(13-20(24)35)14-22(30(44)39-25)42-49-33(45)18-7-4-3-5-8-18/h3-13,15-16,22,25,34,41-42H,14H2,1-2H3,(H2,37,43)(H,39,44)/t22?,25-,34?,35?/m0/s1.

What are the key properties of [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate?

[[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate has a molecular weight of 725.56 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(19S)-6-bromo-22-(4-carbamoyl-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(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]amino] benzoate is sourced from PubChem (CID 149351251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).