3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C29H34F6N6O2 — CID 59432397

About 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 59432397) has the molecular formula C29H34F6N6O2 and a molecular weight of 612.62 g/mol. Its IUPAC name is 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• PubChem CID: 59432397
• Molecular Formula: C29H34F6N6O2
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.26
• IUPAC Name: 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• SMILES: Cc1cc2c(cc1C)N(C(=O)OC(C)C(C)C)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C29H34F6N6O2/c1-16(2)19(5)43-27(42)40-9-7-8-24(23-10-17(3)18(4)11-25(23)40)41(26-36-38-39(6)37-26)15-20-12-21(28(30,31)32)14-22(13-20)29(33,34)35/h10-14,16,19,24H,7-9,15H2,1-6H3/t19?,24-/m0/s1
• InChIKey: MKCMQPVLSJBTCZ-WIIYFNMSSA-N
• XLogP: 7.39
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The IUPAC name of 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 59432397) is 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

What is the SMILES notation for 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The canonical SMILES for 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is Cc1cc2c(cc1C)N(C(=O)OC(C)C(C)C)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The InChIKey is MKCMQPVLSJBTCZ-WIIYFNMSSA-N. The full InChI is InChI=1S/C29H34F6N6O2/c1-16(2)19(5)43-27(42)40-9-7-8-24(23-10-17(3)18(4)11-25(23)40)41(26-36-38-39(6)37-26)15-20-12-21(28(30,31)32)14-22(13-20)29(33,34)35/h10-14,16,19,24H,7-9,15H2,1-6H3/t19?,24-/m0/s1.

What are the key properties of 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 612.62 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 59432397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).