(E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

C26H34N4O4 — CID 68965819

IUPAC(E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)c1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(/C=C/C(=O)O)cn3)C2)cc1
InChIInChI=1S/C26H34N4O4/c1-26(2,3)34-25(33)30(23-12-8-19(16-27-23)9-13-24(31)32)22-14-15-29(18-22)17-20-6-10-21(11-7-20)28(4)5/h6-13,16,22H,14-15,17-18H2,1-5H3,(H,31,32)/b13-9+/t22-/m1/s1
InChIKeyPUIPYCJECXGUOE-SNMYMPMCSA-N
MW466.58 g/mol
LogP4.26
Rot. Bonds7

About (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68965819) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68965819
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)c1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(/C=C/C(=O)O)cn3)C2)cc1
InChIInChI=1S/C26H34N4O4/c1-26(2,3)34-25(33)30(23-12-8-19(16-27-23)9-13-24(31)32)22-14-15-29(18-22)17-20-6-10-21(11-7-20)28(4)5/h6-13,16,22H,14-15,17-18H2,1-5H3,(H,31,32)/b13-9+/t22-/m1/s1
InChIKeyPUIPYCJECXGUOE-SNMYMPMCSA-N
XLogP4.26
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68966480
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963272
(E)-3-[6-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965022
3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68964969
(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960306
(E)-3-[6-[[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965880
3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959119
(E)-3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68963125
(E)-3-[6-[(1-butylpyrrolidin-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 69338769
3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962615
(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959104
ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 90710080

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68965819) is (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is CN(C)c1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(/C=C/C(=O)O)cn3)C2)cc1.
What is the InChIKey of (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PUIPYCJECXGUOE-SNMYMPMCSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-26(2,3)34-25(33)30(23-12-8-19(16-27-23)9-13-24(31)32)22-14-15-29(18-22)17-20-6-10-21(11-7-20)28(4)5/h6-13,16,22H,14-15,17-18H2,1-5H3,(H,31,32)/b13-9+/t22-/m1/s1.
What are the key properties of (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 466.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68965819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).