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

C26H26N6O2S — CID 67443643

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

(2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid (PubChem CID 67443643) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is (2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
• PubChem CID: 67443643
• Molecular Formula: C26H26N6O2S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.18
• IUPAC Name: (2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
• SMILES: CC[C@H](C(=O)O)C1N=C(c2ccc(Nc3cccnc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C26H26N6O2S/c1-5-20(26(33)34)23-24-31-30-16(4)32(24)25-21(14(2)15(3)35-25)22(29-23)17-8-10-18(11-9-17)28-19-7-6-12-27-13-19/h6-13,20,23,28H,5H2,1-4H3,(H,33,34)/t20-,23?/m0/s1
• InChIKey: ZICNVJHJIBZATM-AJZOCDQUSA-N
• XLogP: 5.40
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid (CID 67443643) is (2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid.

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

The canonical SMILES for (2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid is CC[C@H](C(=O)O)C1N=C(c2ccc(Nc3cccnc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

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

The InChIKey is ZICNVJHJIBZATM-AJZOCDQUSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-5-20(26(33)34)23-24-31-30-16(4)32(24)25-21(14(2)15(3)35-25)22(29-23)17-8-10-18(11-9-17)28-19-7-6-12-27-13-19/h6-13,20,23,28H,5H2,1-4H3,(H,33,34)/t20-,23?/m0/s1.

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

(2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid has a molecular weight of 486.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid is sourced from PubChem (CID 67443643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).