tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate

C37H46ClN5O6 — CID 58001141

IUPACtert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H46ClN5O6/c1-36(2,3)48-34(46)41-31-10-8-7-9-30(31)40-32(44)27-13-11-25(12-14-27)23-43(33(45)39-29-17-15-28(38)16-18-29)24-26-19-21-42(22-20-26)35(47)49-37(4,5)6/h7-18,26H,19-24H2,1-6H3,(H,39,45)(H,40,44)(H,41,46)
InChIKeyFHYQHLZMCZYVML-UHFFFAOYSA-N
MW692.26 g/mol
LogP8.62
Rot. Bonds8

About tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58001141) has the molecular formula C37H46ClN5O6 and a molecular weight of 692.26 g/mol. Its IUPAC name is tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate
PubChem CID58001141
Molecular FormulaC37H46ClN5O6
Molecular Weight692.26 g/mol
Exact Mass691.31
IUPAC Nametert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H46ClN5O6/c1-36(2,3)48-34(46)41-31-10-8-7-9-30(31)40-32(44)27-13-11-25(12-14-27)23-43(33(45)39-29-17-15-28(38)16-18-29)24-26-19-21-42(22-20-26)35(47)49-37(4,5)6/h7-18,26H,19-24H2,1-6H3,(H,39,45)(H,40,44)(H,41,46)
InChIKeyFHYQHLZMCZYVML-UHFFFAOYSA-N
XLogP8.62
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.26
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001091
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58000940
tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001188
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001238
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034
tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
CID 118903335
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate (CID 58001141) is tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is FHYQHLZMCZYVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O6/c1-36(2,3)48-34(46)41-31-10-8-7-9-30(31)40-32(44)27-13-11-25(12-14-27)23-43(33(45)39-29-17-15-28(38)16-18-29)24-26-19-21-42(22-20-26)35(47)49-37(4,5)6/h7-18,26H,19-24H2,1-6H3,(H,39,45)(H,40,44)(H,41,46).
What are the key properties of tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 692.26 g/mol, XLogP of 8.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58001141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).