2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C30H34F6N6O2 — CID 87393780

About 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 87393780) has the molecular formula C30H34F6N6O2 and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• PubChem CID: 87393780
• Molecular Formula: C30H34F6N6O2
• Molecular Weight: 624.63 g/mol
• Exact Mass: 624.26
• IUPAC Name: 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• SMILES: CCC(OC(=O)N1CCC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc3c(cc21)CCC3)C(C)C
• InChI: InChI=1S/C30H34F6N6O2/c1-4-26(17(2)3)44-28(43)41-10-6-9-24(23-13-19-7-5-8-20(19)14-25(23)41)42(27-37-39-40-38-27)16-18-11-21(29(31,32)33)15-22(12-18)30(34,35)36/h11-15,17,24,26H,4-10,16H2,1-3H3,(H,37,38,39,40)/t24-,26?/m0/s1
• InChIKey: NIYYFTKXLUXEJF-QSAPEBAKSA-N
• XLogP: 7.65
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The IUPAC name of 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 87393780) is 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

What is the SMILES notation for 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The canonical SMILES for 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is CCC(OC(=O)N1CCC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc3c(cc21)CCC3)C(C)C.

What is the InChIKey of 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The InChIKey is NIYYFTKXLUXEJF-QSAPEBAKSA-N. The full InChI is InChI=1S/C30H34F6N6O2/c1-4-26(17(2)3)44-28(43)41-10-6-9-24(23-13-19-7-5-8-20(19)14-25(23)41)42(27-37-39-40-38-27)16-18-11-21(29(31,32)33)15-22(12-18)30(34,35)36/h11-15,17,24,26H,4-10,16H2,1-3H3,(H,37,38,39,40)/t24-,26?/m0/s1.

What are the key properties of 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 624.63 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 87393780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).