benzyl 2-[(9S,16R,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]acetate

C37H32BrN5O7 — CID 149031300

About benzyl 2-[(9S,16R,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]acetate

benzyl 2-[(9S,16R,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]acetate (PubChem CID 149031300) has the molecular formula C37H32BrN5O7 and a molecular weight of 738.60 g/mol. Its IUPAC name is benzyl 2-[(9S,16R,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]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(9S,16R,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]acetate
• PubChem CID: 149031300
• Molecular Formula: C37H32BrN5O7
• Molecular Weight: 738.60 g/mol
• Exact Mass: 737.15
• IUPAC Name: benzyl 2-[(9S,16R,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]acetate
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4cccc(Br)c4N[C@H]2O3)c2oc1nc2-c1nc(C(N)=O)co1
• InChI: InChI=1S/C37H32BrN5O7/c1-18(2)28-35-42-30(34-40-25(17-48-34)32(39)45)31(50-35)37-22-9-6-10-24(38)29(22)43-36(37)49-26-12-11-20(14-23(26)37)13-21(33(46)41-28)15-27(44)47-16-19-7-4-3-5-8-19/h3-12,14,17-18,21,28,36,43H,13,15-16H2,1-2H3,(H2,39,45)(H,41,46)/t21-,28+,36+,37?/m1/s1
• InChIKey: QFMKJCKCDQQWLV-KTMHEWQPSA-N
• XLogP: 5.79
• TPSA: 171.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(9S,16R,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]acetate?

The IUPAC name of benzyl 2-[(9S,16R,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]acetate (CID 149031300) is benzyl 2-[(9S,16R,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]acetate.

What is the SMILES notation for benzyl 2-[(9S,16R,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]acetate?

The canonical SMILES for benzyl 2-[(9S,16R,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]acetate is CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4cccc(Br)c4N[C@H]2O3)c2oc1nc2-c1nc(C(N)=O)co1.

What is the InChIKey of benzyl 2-[(9S,16R,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]acetate?

The InChIKey is QFMKJCKCDQQWLV-KTMHEWQPSA-N. The full InChI is InChI=1S/C37H32BrN5O7/c1-18(2)28-35-42-30(34-40-25(17-48-34)32(39)45)31(50-35)37-22-9-6-10-24(38)29(22)43-36(37)49-26-12-11-20(14-23(26)37)13-21(33(46)41-28)15-27(44)47-16-19-7-4-3-5-8-19/h3-12,14,17-18,21,28,36,43H,13,15-16H2,1-2H3,(H2,39,45)(H,41,46)/t21-,28+,36+,37?/m1/s1.

What are the key properties of benzyl 2-[(9S,16R,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]acetate?

benzyl 2-[(9S,16R,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]acetate has a molecular weight of 738.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(9S,16R,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]acetate is sourced from PubChem (CID 149031300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).