tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate

C37H49ClN4O7 — CID 175380377

IUPACtert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(CCC=O)N(NC(=O)OCc2cccc(Cl)c2)C(=O)CCC2CCCCC2)CC1c1ccccc1
InChIInChI=1S/C37H49ClN4O7/c1-37(2,3)49-36(47)41-22-21-40(25-32(41)29-15-8-5-9-16-29)34(45)31(18-11-23-43)42(33(44)20-19-27-12-6-4-7-13-27)39-35(46)48-26-28-14-10-17-30(38)24-28/h5,8-10,14-17,23-24,27,31-32H,4,6-7,11-13,18-22,25-26H2,1-3H3,(H,39,46)
InChIKeyKTSDLFXLUWFHBG-UHFFFAOYSA-N
MW697.27 g/mol
LogP6.84
Rot. Bonds11

About tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate

tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate (PubChem CID 175380377) has the molecular formula C37H49ClN4O7 and a molecular weight of 697.27 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate
PubChem CID175380377
Molecular FormulaC37H49ClN4O7
Molecular Weight697.27 g/mol
Exact Mass696.33
IUPAC Nametert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(CCC=O)N(NC(=O)OCc2cccc(Cl)c2)C(=O)CCC2CCCCC2)CC1c1ccccc1
InChIInChI=1S/C37H49ClN4O7/c1-37(2,3)49-36(47)41-22-21-40(25-32(41)29-15-8-5-9-16-29)34(45)31(18-11-23-43)42(33(44)20-19-27-12-6-4-7-13-27)39-35(46)48-26-28-14-10-17-30(38)24-28/h5,8-10,14-17,23-24,27,31-32H,4,6-7,11-13,18-22,25-26H2,1-3H3,(H,39,46)
InChIKeyKTSDLFXLUWFHBG-UHFFFAOYSA-N
XLogP6.84
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.27
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
CID 141117139
tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate
CID 154054058
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 156858029
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid
CID 156857875
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate (CID 175380377) is tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(CCC=O)N(NC(=O)OCc2cccc(Cl)c2)C(=O)CCC2CCCCC2)CC1c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate?
The InChIKey is KTSDLFXLUWFHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClN4O7/c1-37(2,3)49-36(47)41-22-21-40(25-32(41)29-15-8-5-9-16-29)34(45)31(18-11-23-43)42(33(44)20-19-27-12-6-4-7-13-27)39-35(46)48-26-28-14-10-17-30(38)24-28/h5,8-10,14-17,23-24,27,31-32H,4,6-7,11-13,18-22,25-26H2,1-3H3,(H,39,46).
What are the key properties of tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate?
tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate has a molecular weight of 697.27 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 175380377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).