tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate

C34H46N4O6 — CID 86766297

IUPACtert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H46N4O6/c1-33(2,3)43-31(41)37-19-15-25(16-20-37)29(39)35-27-11-7-23(8-12-27)24-9-13-28(14-10-24)36-30(40)26-17-21-38(22-18-26)32(42)44-34(4,5)6/h7-14,25-26H,15-22H2,1-6H3,(H,35,39)(H,36,40)
InChIKeyHMVQTTRBGLWFFW-UHFFFAOYSA-N
MW606.76 g/mol
LogP6.52
Rot. Bonds5

About tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 86766297) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID86766297
Molecular FormulaC34H46N4O6
Molecular Weight606.76 g/mol
Exact Mass606.34
IUPAC Nametert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H46N4O6/c1-33(2,3)43-31(41)37-19-15-25(16-20-37)29(39)35-27-11-7-23(8-12-27)24-9-13-28(14-10-24)36-30(40)26-17-21-38(22-18-26)32(42)44-34(4,5)6/h7-14,25-26H,15-22H2,1-6H3,(H,35,39)(H,36,40)
InChIKeyHMVQTTRBGLWFFW-UHFFFAOYSA-N
XLogP6.52
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 86766297) is tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HMVQTTRBGLWFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-33(2,3)43-31(41)37-19-15-25(16-20-37)29(39)35-27-11-7-23(8-12-27)24-9-13-28(14-10-24)36-30(40)26-17-21-38(22-18-26)32(42)44-34(4,5)6/h7-14,25-26H,15-22H2,1-6H3,(H,35,39)(H,36,40).
What are the key properties of tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 606.76 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 86766297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).