ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate

C28H29N5O3S — CID 92874014

About ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate

ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate (PubChem CID 92874014) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
• PubChem CID: 92874014
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C28H29N5O3S/c1-4-36-25(34)17-29-28(35)32-18-23-19(2)30-33(21-9-6-5-7-10-21)27(23)31-16-8-11-24(31)26(32)20-12-14-22(37-3)15-13-20/h5-16,26H,4,17-18H2,1-3H3,(H,29,35)/t26-/m1/s1
• InChIKey: SKRKCLNEHPLDNZ-AREMUKBSSA-N
• XLogP: 4.87
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate (CID 92874014) is ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?

The InChIKey is SKRKCLNEHPLDNZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-4-36-25(34)17-29-28(35)32-18-23-19(2)30-33(21-9-6-5-7-10-21)27(23)31-16-8-11-24(31)26(32)20-12-14-22(37-3)15-13-20/h5-16,26H,4,17-18H2,1-3H3,(H,29,35)/t26-/m1/s1.

What are the key properties of ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?

ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate has a molecular weight of 515.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate is sourced from PubChem (CID 92874014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).