(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

About (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

(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 (PubChem CID 68963125) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	68963125
Molecular Formula	C26H31Cl2N3O5
Molecular Weight	536.46 g/mol
Exact Mass	535.16
IUPAC Name	(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
SMILES	CC(C)(C)OC(=O)N(c1ccc(/C=C/C(=O)O)cn1)[C@@H]1CCN(Cc2ccc3occc3c2)C1.Cl.Cl
InChI	InChI=1S/C26H29N3O5.2ClH/c1-26(2,3)34-25(32)29(23-8-5-18(15-27-23)6-9-24(30)31)21-10-12-28(17-21)16-19-4-7-22-20(14-19)11-13-33-22;;/h4-9,11,13-15,21H,10,12,16-17H2,1-3H3,(H,30,31);2*1H/b9-6+;;/t21-;;/m1../s1
InChIKey	RCHXXTKJOMIHCJ-DGFQVZFJSA-N
XLogP	5.79
TPSA	96.11 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.79
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)OC(=O)N(c1ccc(/C=C/C(=O)O)cn1)[C@@H]1CCN(Cc2ccc3occc3c2)C1.Cl.Cl.

What is the InChIKey of (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?

The InChIKey is RCHXXTKJOMIHCJ-DGFQVZFJSA-N. The full InChI is InChI=1S/C26H29N3O5.2ClH/c1-26(2,3)34-25(32)29(23-8-5-18(15-27-23)6-9-24(30)31)21-10-12-28(17-21)16-19-4-7-22-20(14-19)11-13-33-22;;/h4-9,11,13-15,21H,10,12,16-17H2,1-3H3,(H,30,31);2*1H/b9-6+;;/t21-;;/m1../s1.

What are the key properties of (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?

(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 has a molecular weight of 536.46 g/mol, XLogP of 5.79, 6 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-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 68963125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).