benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate

C37H41N3O6 — CID 69084298

IUPACbenzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(C(=O)c2ccco2)C2CCN(CC(C(=O)OCc3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H41N3O6/c1-37(2,3)46-36(43)38-29-16-10-17-31(24-29)40(34(41)33-18-11-23-44-33)30-19-21-39(22-20-30)25-32(28-14-8-5-9-15-28)35(42)45-26-27-12-6-4-7-13-27/h4-18,23-24,30,32H,19-22,25-26H2,1-3H3,(H,38,43)
InChIKeyWOUVKSHGNVMBOM-UHFFFAOYSA-N
MW623.75 g/mol
LogP7.26
Rot. Bonds10

About benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate

benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate (PubChem CID 69084298) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
PubChem CID69084298
Molecular FormulaC37H41N3O6
Molecular Weight623.75 g/mol
Exact Mass623.30
IUPAC Namebenzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(C(=O)c2ccco2)C2CCN(CC(C(=O)OCc3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H41N3O6/c1-37(2,3)46-36(43)38-29-16-10-17-31(24-29)40(34(41)33-18-11-23-44-33)30-19-21-39(22-20-30)25-32(28-14-8-5-9-15-28)35(42)45-26-27-12-6-4-7-13-27/h4-18,23-24,30,32H,19-22,25-26H2,1-3H3,(H,38,43)
InChIKeyWOUVKSHGNVMBOM-UHFFFAOYSA-N
XLogP7.26
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
CID 68963428
3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid
CID 11677570
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-(methylamino)phenyl]carbamate;benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160548056
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid
CID 11620778
N-(3-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CID 165361570
benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
CID 123212209
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
methyl (2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 67381463

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
The IUPAC name of benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate (CID 69084298) is benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate.
What is the SMILES notation for benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
The canonical SMILES for benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate is CC(C)(C)OC(=O)Nc1cccc(N(C(=O)c2ccco2)C2CCN(CC(C(=O)OCc3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
The InChIKey is WOUVKSHGNVMBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-37(2,3)46-36(43)38-29-16-10-17-31(24-29)40(34(41)33-18-11-23-44-33)30-19-21-39(22-20-30)25-32(28-14-8-5-9-15-28)35(42)45-26-27-12-6-4-7-13-27/h4-18,23-24,30,32H,19-22,25-26H2,1-3H3,(H,38,43).
What are the key properties of benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate has a molecular weight of 623.75 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 69084298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).