tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C41H60F3N5O6 — CID 155767293

About tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 155767293) has the molecular formula C41H60F3N5O6 and a molecular weight of 775.95 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 155767293
• Molecular Formula: C41H60F3N5O6
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.45
• IUPAC Name: tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(CCCCN(C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H60F3N5O6/c1-38(2,3)53-35(50)48-25-24-46(26-29-17-19-31(20-18-29)41(42,43)44)27-32(48)28-47(33-16-12-14-30-15-13-21-45-34(30)33)22-10-11-23-49(36(51)54-39(4,5)6)37(52)55-40(7,8)9/h13,15,17-21,32-33H,10-12,14,16,22-28H2,1-9H3/t32-,33+/m1/s1
• InChIKey: DQFFAANCNIMPQQ-SAIUNTKASA-N
• XLogP: 8.85
• TPSA: 104.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 155767293) is tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N(CCCCN(C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is DQFFAANCNIMPQQ-SAIUNTKASA-N. The full InChI is InChI=1S/C41H60F3N5O6/c1-38(2,3)53-35(50)48-25-24-46(26-29-17-19-31(20-18-29)41(42,43)44)27-32(48)28-47(33-16-12-14-30-15-13-21-45-34(30)33)22-10-11-23-49(36(51)54-39(4,5)6)37(52)55-40(7,8)9/h13,15,17-21,32-33H,10-12,14,16,22-28H2,1-9H3/t32-,33+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 775.95 g/mol, XLogP of 8.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155767293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).