2-[(9S)-7-[4-(benzylamino)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]acetic acid

C26H25N5O2S — CID 67446034

About 2-[(9S)-7-[4-(benzylamino)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]acetic acid

2-[(9S)-7-[4-(benzylamino)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]acetic acid (PubChem CID 67446034) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(benzylamino)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]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-[4-(benzylamino)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]acetic acid
• PubChem CID: 67446034
• Molecular Formula: C26H25N5O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-[(9S)-7-[4-(benzylamino)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]acetic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(NCc3ccccc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C26H25N5O2S/c1-15-16(2)34-26-23(15)24(28-21(13-22(32)33)25-30-29-17(3)31(25)26)19-9-11-20(12-10-19)27-14-18-7-5-4-6-8-18/h4-12,21,27H,13-14H2,1-3H3,(H,32,33)/t21-/m0/s1
• InChIKey: GOCZRYGCULMVPF-NRFANRHFSA-N
• XLogP: 5.23
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(benzylamino)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]acetic acid?

The IUPAC name of 2-[(9S)-7-[4-(benzylamino)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]acetic acid (CID 67446034) is 2-[(9S)-7-[4-(benzylamino)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]acetic acid.

What is the SMILES notation for 2-[(9S)-7-[4-(benzylamino)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]acetic acid?

The canonical SMILES for 2-[(9S)-7-[4-(benzylamino)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]acetic acid is Cc1sc2c(c1C)C(c1ccc(NCc3ccccc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-[4-(benzylamino)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]acetic acid?

The InChIKey is GOCZRYGCULMVPF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-15-16(2)34-26-23(15)24(28-21(13-22(32)33)25-30-29-17(3)31(25)26)19-9-11-20(12-10-19)27-14-18-7-5-4-6-8-18/h4-12,21,27H,13-14H2,1-3H3,(H,32,33)/t21-/m0/s1.

What are the key properties of 2-[(9S)-7-[4-(benzylamino)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]acetic acid?

2-[(9S)-7-[4-(benzylamino)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]acetic acid has a molecular weight of 471.59 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-[4-(benzylamino)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]acetic acid is sourced from PubChem (CID 67446034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).