cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate

C25H32N2O6 — CID 123822428

IUPACcyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)o1)C(=O)OC1CCCCC1
InChIInChI=1S/C25H32N2O6/c1-16(23(29)31-19-8-6-5-7-9-19)26-22(28)21-15-14-20(32-21)17-10-12-18(13-11-17)27-24(30)33-25(2,3)4/h10-16,19H,5-9H2,1-4H3,(H,26,28)(H,27,30)/t16-/m0/s1
InChIKeyAPFIVMYBVLCEBE-INIZCTEOSA-N
MW456.54 g/mol
LogP5.29
Rot. Bonds6

About cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate

cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate (PubChem CID 123822428) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate
PubChem CID123822428
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namecyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)o1)C(=O)OC1CCCCC1
InChIInChI=1S/C25H32N2O6/c1-16(23(29)31-19-8-6-5-7-9-19)26-22(28)21-15-14-20(32-21)17-10-12-18(13-11-17)27-24(30)33-25(2,3)4/h10-16,19H,5-9H2,1-4H3,(H,26,28)(H,27,30)/t16-/m0/s1
InChIKeyAPFIVMYBVLCEBE-INIZCTEOSA-N
XLogP5.29
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
CID 107239571
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
CID 107239611
5-(4-fluorophenyl)-N-propan-2-ylfuran-2-carboxamide
CID 4290851
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
3-[3-methyl-5-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
CID 90206210
tert-butyl N-[4-[1-(cyclopentylmethylamino)ethyl]phenyl]carbamate
CID 107253394
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
CID 123495600
tert-butyl N-[6-(cycloheptylamino)-3-pyridinyl]carbamate
CID 113014947
5-[4-(cyclohexanecarbonylamino)phenyl]furan-2-carboxamide
CID 23768234
tert-butyl N-[4-[(1-cyclobutylethylamino)methyl]phenyl]carbamate
CID 118957337
cyclohexyl 2-(4-methoxyanilino)propanoate
CID 175094894

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate (CID 123822428) is cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate is C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)o1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate?
The InChIKey is APFIVMYBVLCEBE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-16(23(29)31-19-8-6-5-7-9-19)26-22(28)21-15-14-20(32-21)17-10-12-18(13-11-17)27-24(30)33-25(2,3)4/h10-16,19H,5-9H2,1-4H3,(H,26,28)(H,27,30)/t16-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate?
cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate has a molecular weight of 456.54 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 123822428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).