methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C34H35N3O5 — CID 147470035

IUPACmethyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILES[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1
InChIInChI=1S/C34H35N3O5/c1-35-29-13-8-25(9-14-29)12-17-33(39)37-20-18-27(19-21-37)23-32(38)36-31(34(40)41-2)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28/h3-17,27,31H,18-24H2,2H3,(H,36,38)/b17-12+/t31-/m0/s1
InChIKeyFBOVIGWIRPOEKX-AKLVHQOXSA-N
MW565.67 g/mol
LogP5.36
Rot. Bonds11

About methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 147470035) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID147470035
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Namemethyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILES[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1
InChIInChI=1S/C34H35N3O5/c1-35-29-13-8-25(9-14-29)12-17-33(39)37-20-18-27(19-21-37)23-32(38)36-31(34(40)41-2)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28/h3-17,27,31H,18-24H2,2H3,(H,36,38)/b17-12+/t31-/m0/s1
InChIKeyFBOVIGWIRPOEKX-AKLVHQOXSA-N
XLogP5.36
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 134349126
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355767
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355822
(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134355788

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 147470035) is methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is [C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is FBOVIGWIRPOEKX-AKLVHQOXSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-35-29-13-8-25(9-14-29)12-17-33(39)37-20-18-27(19-21-37)23-32(38)36-31(34(40)41-2)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28/h3-17,27,31H,18-24H2,2H3,(H,36,38)/b17-12+/t31-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 565.67 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 147470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).