[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate

C33H43Cl2N3O6 — CID 10439210

IUPAC[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H]2CCCC[C@H]2N2CCN(C(=O)C(Cc3ccc(Cl)cc3Cl)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H43Cl2N3O6/c1-33(2,3)44-32(41)36-28(19-23-9-12-25(34)20-27(23)35)30(39)38-17-15-37(16-18-38)29-8-6-5-7-24(29)21-43-31(40)22-10-13-26(42-4)14-11-22/h9-14,20,24,28-29H,5-8,15-19,21H2,1-4H3,(H,36,41)/t24-,28?,29+/m0/s1
InChIKeyGLWAPPKGHRCSAV-QLMXRQDHSA-N
MW648.63 g/mol
LogP6.00
Rot. Bonds9

About [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate

[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate (PubChem CID 10439210) has the molecular formula C33H43Cl2N3O6 and a molecular weight of 648.63 g/mol. Its IUPAC name is [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate
PubChem CID10439210
Molecular FormulaC33H43Cl2N3O6
Molecular Weight648.63 g/mol
Exact Mass647.25
IUPAC Name[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H]2CCCC[C@H]2N2CCN(C(=O)C(Cc3ccc(Cl)cc3Cl)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H43Cl2N3O6/c1-33(2,3)44-32(41)36-28(19-23-9-12-25(34)20-27(23)35)30(39)38-17-15-37(16-18-38)29-8-6-5-7-24(29)21-43-31(40)22-10-13-26(42-4)14-11-22/h9-14,20,24,28-29H,5-8,15-19,21H2,1-4H3,(H,36,41)/t24-,28?,29+/m0/s1
InChIKeyGLWAPPKGHRCSAV-QLMXRQDHSA-N
XLogP6.00
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate with MolForge

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Related Compounds

tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 70028403
tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate
CID 172836802
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 142918368
3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide
CID 70028724
tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-2-yl]carbamate
CID 69237558
methyl (2R)-2-(cyclopentyloxycarbonylamino)-3-(2,4-dichlorophenyl)propanoate
CID 70875789
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865535
tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57044275

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate?
The IUPAC name of [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate (CID 10439210) is [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate?
The canonical SMILES for [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OC[C@@H]2CCCC[C@H]2N2CCN(C(=O)C(Cc3ccc(Cl)cc3Cl)NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate?
The InChIKey is GLWAPPKGHRCSAV-QLMXRQDHSA-N. The full InChI is InChI=1S/C33H43Cl2N3O6/c1-33(2,3)44-32(41)36-28(19-23-9-12-25(34)20-27(23)35)30(39)38-17-15-37(16-18-38)29-8-6-5-7-24(29)21-43-31(40)22-10-13-26(42-4)14-11-22/h9-14,20,24,28-29H,5-8,15-19,21H2,1-4H3,(H,36,41)/t24-,28?,29+/m0/s1.
What are the key properties of [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate?
[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate has a molecular weight of 648.63 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate is sourced from PubChem (CID 10439210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).