2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

C26H23BrN6O3S — CID 67442275

About 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (PubChem CID 67442275) has the molecular formula C26H23BrN6O3S and a molecular weight of 579.48 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
• PubChem CID: 67442275
• Molecular Formula: C26H23BrN6O3S
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.07
• IUPAC Name: 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(NC(=O)c3cncc(Br)c3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C26H23BrN6O3S/c1-12-14(3)37-25-20(12)22(30-21(13(2)26(35)36)23-32-31-15(4)33(23)25)16-5-7-19(8-6-16)29-24(34)17-9-18(27)11-28-10-17/h5-11,13,21H,1-4H3,(H,29,34)(H,35,36)/t13?,21-/m0/s1
• InChIKey: GJSBSRVWEBOOHC-KCSFHACMSA-N
• XLogP: 5.28
• TPSA: 122.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?

The IUPAC name of 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (CID 67442275) is 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.

What is the SMILES notation for 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?

The canonical SMILES for 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is Cc1sc2c(c1C)C(c1ccc(NC(=O)c3cncc(Br)c3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?

The InChIKey is GJSBSRVWEBOOHC-KCSFHACMSA-N. The full InChI is InChI=1S/C26H23BrN6O3S/c1-12-14(3)37-25-20(12)22(30-21(13(2)26(35)36)23-32-31-15(4)33(23)25)16-5-7-19(8-6-16)29-24(34)17-9-18(27)11-28-10-17/h5-11,13,21H,1-4H3,(H,29,34)(H,35,36)/t13?,21-/m0/s1.

What are the key properties of 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?

2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid has a molecular weight of 579.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is sourced from PubChem (CID 67442275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).