tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate

C36H55N5O4 — CID 170233875

About tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate

tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate (PubChem CID 170233875) has the molecular formula C36H55N5O4 and a molecular weight of 621.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
• PubChem CID: 170233875
• Molecular Formula: C36H55N5O4
• Molecular Weight: 621.87 g/mol
• Exact Mass: 621.43
• IUPAC Name: tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCCN(C[C@@H]1CN(CCc2ccccc2)CCN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C36H55N5O4/c1-35(2,3)44-33(42)38-20-10-11-22-40(31-18-12-16-29-17-13-21-37-32(29)31)27-30-26-39(23-19-28-14-8-7-9-15-28)24-25-41(30)34(43)45-36(4,5)6/h7-9,13-15,17,21,30-31H,10-12,16,18-20,22-27H2,1-6H3,(H,38,42)/t30-,31-/m0/s1
• InChIKey: KUVROTQZECRCAG-CONSDPRKSA-N
• XLogP: 6.23
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.87
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate (CID 170233875) is tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCCCN(C[C@@H]1CN(CCc2ccccc2)CCN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.

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

The InChIKey is KUVROTQZECRCAG-CONSDPRKSA-N. The full InChI is InChI=1S/C36H55N5O4/c1-35(2,3)44-33(42)38-20-10-11-22-40(31-18-12-16-29-17-13-21-37-32(29)31)27-30-26-39(23-19-28-14-8-7-9-15-28)24-25-41(30)34(43)45-36(4,5)6/h7-9,13-15,17,21,30-31H,10-12,16,18-20,22-27H2,1-6H3,(H,38,42)/t30-,31-/m0/s1.

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

tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate has a molecular weight of 621.87 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170233875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).