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

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

3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68964969) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name	3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID	68964969
Molecular Formula	C31H33N3O5
Molecular Weight	527.62 g/mol
Exact Mass	527.24
IUPAC Name	3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILES	CC(C)(C)OC(=O)N(c1ccc(C=CC(=O)O)cn1)[C@@H]1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1
InChI	InChI=1S/C31H33N3O5/c1-31(2,3)39-30(38)34(27-15-11-22(19-32-27)12-16-28(35)36)26-17-18-33(21-26)20-23-9-13-25(14-10-23)29(37)24-7-5-4-6-8-24/h4-16,19,26H,17-18,20-21H2,1-3H3,(H,35,36)/t26-/m1/s1
InChIKey	WGWMZZBCGGUDKO-AREMUKBSSA-N
XLogP	5.43
TPSA	100.04 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68964969) is 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is CC(C)(C)OC(=O)N(c1ccc(C=CC(=O)O)cn1)[C@@H]1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1.

What is the InChIKey of 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The InChIKey is WGWMZZBCGGUDKO-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-31(2,3)39-30(38)34(27-15-11-22(19-32-27)12-16-28(35)36)26-17-18-33(21-26)20-23-9-13-25(14-10-23)29(37)24-7-5-4-6-8-24/h4-16,19,26H,17-18,20-21H2,1-3H3,(H,35,36)/t26-/m1/s1.

What are the key properties of 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 527.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68964969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).