methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C36H43FN4O6 — CID 162655822

IUPACmethyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(c2ccccc2)CC1
InChIInChI=1S/C36H43FN4O6/c1-35(2,3)47-34(45)39-30(23-31(42)46-4)32(43)41(25-27-15-17-28(37)18-16-27)36(33(44)38-24-26-11-7-5-8-12-26)19-21-40(22-20-36)29-13-9-6-10-14-29/h5-18,30H,19-25H2,1-4H3,(H,38,44)(H,39,45)/t30-/m0/s1
InChIKeyBVVZPZGNANXTAP-PMERELPUSA-N
MW646.76 g/mol
LogP4.97
Rot. Bonds11

About methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 162655822) has the molecular formula C36H43FN4O6 and a molecular weight of 646.76 g/mol. Its IUPAC name is methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID162655822
Molecular FormulaC36H43FN4O6
Molecular Weight646.76 g/mol
Exact Mass646.32
IUPAC Namemethyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(c2ccccc2)CC1
InChIInChI=1S/C36H43FN4O6/c1-35(2,3)47-34(45)39-30(23-31(42)46-4)32(43)41(25-27-15-17-28(37)18-16-27)36(33(44)38-24-26-11-7-5-8-12-26)19-21-40(22-20-36)29-13-9-6-10-14-29/h5-18,30H,19-25H2,1-4H3,(H,38,44)(H,39,45)/t30-/m0/s1
InChIKeyBVVZPZGNANXTAP-PMERELPUSA-N
XLogP4.97
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.76
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 162655822) is methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(c2ccccc2)CC1.
What is the InChIKey of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is BVVZPZGNANXTAP-PMERELPUSA-N. The full InChI is InChI=1S/C36H43FN4O6/c1-35(2,3)47-34(45)39-30(23-31(42)46-4)32(43)41(25-27-15-17-28(37)18-16-27)36(33(44)38-24-26-11-7-5-8-12-26)19-21-40(22-20-36)29-13-9-6-10-14-29/h5-18,30H,19-25H2,1-4H3,(H,38,44)(H,39,45)/t30-/m0/s1.
What are the key properties of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 646.76 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[[4-(benzylcarbamoyl)-1-phenylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 162655822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).