(3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C39H44BrN7O5 — CID 170083845

About (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170083845) has the molecular formula C39H44BrN7O5 and a molecular weight of 770.73 g/mol. Its IUPAC name is (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170083845
• Molecular Formula: C39H44BrN7O5
• Molecular Weight: 770.73 g/mol
• Exact Mass: 769.26
• IUPAC Name: (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3C(C)[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c3cc(cc12)-c1cnc(nc1)OCC(C)CCC/C=C/COC3
• InChI: InChI=1S/C39H44BrN7O5/c1-22-10-8-6-7-9-13-51-21-27-14-26(28-17-41-38(42-18-28)52-20-22)15-29-33(25(4)48)45-46(34(27)29)19-32(49)47-30(16-39(5)24(3)35(39)47)37(50)44-36-23(2)11-12-31(40)43-36/h7,9,11-12,14-15,17-18,22,24,30,35H,6,8,10,13,16,19-21H2,1-5H3,(H,43,44,50)/b9-7+/t22?,24?,30-,35?,39-/m0/s1
• InChIKey: PWGPTYWBEBPDQZ-LKCXPQQLSA-N
• XLogP: 6.70
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170083845) is (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C(C)[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c3cc(cc12)-c1cnc(nc1)OCC(C)CCC/C=C/COC3.

What is the InChIKey of (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is PWGPTYWBEBPDQZ-LKCXPQQLSA-N. The full InChI is InChI=1S/C39H44BrN7O5/c1-22-10-8-6-7-9-13-51-21-27-14-26(28-17-41-38(42-18-28)52-20-22)15-29-33(25(4)48)45-46(34(27)29)19-32(49)47-30(16-39(5)24(3)35(39)47)37(50)44-36-23(2)11-12-31(40)43-36/h7,9,11-12,14-15,17-18,22,24,30,35H,6,8,10,13,16,19-21H2,1-5H3,(H,43,44,50)/b9-7+/t22?,24?,30-,35?,39-/m0/s1.

What are the key properties of (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 770.73 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-2-[2-[(13E)-5-acetyl-18-methyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170083845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).