tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate

C48H63N7O8 — CID 123348288

IUPACtert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C(C)C2)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C48H63N7O8/c1-28-23-34(42(57)50-36-21-22-55(29(2)24-36)46(61)63-48(6,7)8)17-19-37(28)32-13-9-30(10-14-32)25-40(44(59)51-35-18-20-38-39(26-35)53-54-43(38)58)52-41(56)33-15-11-31(12-16-33)27-49-45(60)62-47(3,4)5/h9-10,13-14,17-20,23,26,29,31,33,36,40H,11-12,15-16,21-22,24-25,27H2,1-8H3,(H,49,60)(H,50,57)(H,51,59)(H,52,56)(H2,53,54,58)
InChIKeyVBWCJLZFJWTWCN-UHFFFAOYSA-N
MW866.07 g/mol
LogP7.35
Rot. Bonds11

About tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 123348288) has the molecular formula C48H63N7O8 and a molecular weight of 866.07 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID123348288
Molecular FormulaC48H63N7O8
Molecular Weight866.07 g/mol
Exact Mass865.47
IUPAC Nametert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C(C)C2)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C48H63N7O8/c1-28-23-34(42(57)50-36-21-22-55(29(2)24-36)46(61)63-48(6,7)8)17-19-37(28)32-13-9-30(10-14-32)25-40(44(59)51-35-18-20-38-39(26-35)53-54-43(38)58)52-41(56)33-15-11-31(12-16-33)27-49-45(60)62-47(3,4)5/h9-10,13-14,17-20,23,26,29,31,33,36,40H,11-12,15-16,21-22,24-25,27H2,1-8H3,(H,49,60)(H,50,57)(H,51,59)(H,52,56)(H2,53,54,58)
InChIKeyVBWCJLZFJWTWCN-UHFFFAOYSA-N
XLogP7.35
TPSA203.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate (CID 123348288) is tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate is Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C(C)C2)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1.
What is the InChIKey of tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is VBWCJLZFJWTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N7O8/c1-28-23-34(42(57)50-36-21-22-55(29(2)24-36)46(61)63-48(6,7)8)17-19-37(28)32-13-9-30(10-14-32)25-40(44(59)51-35-18-20-38-39(26-35)53-54-43(38)58)52-41(56)33-15-11-31(12-16-33)27-49-45(60)62-47(3,4)5/h9-10,13-14,17-20,23,26,29,31,33,36,40H,11-12,15-16,21-22,24-25,27H2,1-8H3,(H,49,60)(H,50,57)(H,51,59)(H,52,56)(H2,53,54,58).
What are the key properties of tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 866.07 g/mol, XLogP of 7.35, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123348288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).