(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride

C26H34Cl2N2O5 — CID 155369508

IUPAC(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H](Cc1cccc(Oc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C26H32N2O5.2ClH/c29-25(30)23(19-7-9-27-15-19)13-17-3-1-5-21(11-17)33-22-6-2-4-18(12-22)14-24(26(31)32)20-8-10-28-16-20;;/h1-6,11-12,19-20,23-24,27-28H,7-10,13-16H2,(H,29,30)(H,31,32);2*1H/t19-,20-,23-,24-;;/m0../s1
InChIKeyDIHXZZNUJFWIKS-OTFMEDJZSA-N
MW525.47 g/mol
LogP4.03
Rot. Bonds10

About (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride

(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride (PubChem CID 155369508) has the molecular formula C26H34Cl2N2O5 and a molecular weight of 525.47 g/mol. Its IUPAC name is (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
PubChem CID155369508
Molecular FormulaC26H34Cl2N2O5
Molecular Weight525.47 g/mol
Exact Mass524.18
IUPAC Name(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H](Cc1cccc(Oc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C26H32N2O5.2ClH/c29-25(30)23(19-7-9-27-15-19)13-17-3-1-5-21(11-17)33-22-6-2-4-18(12-22)14-24(26(31)32)20-8-10-28-16-20;;/h1-6,11-12,19-20,23-24,27-28H,7-10,13-16H2,(H,29,30)(H,31,32);2*1H/t19-,20-,23-,24-;;/m0../s1
InChIKeyDIHXZZNUJFWIKS-OTFMEDJZSA-N
XLogP4.03
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride (CID 155369508) is (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)[C@@H](Cc1cccc(Oc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1.
What is the InChIKey of (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
The InChIKey is DIHXZZNUJFWIKS-OTFMEDJZSA-N. The full InChI is InChI=1S/C26H32N2O5.2ClH/c29-25(30)23(19-7-9-27-15-19)13-17-3-1-5-21(11-17)33-22-6-2-4-18(12-22)14-24(26(31)32)20-8-10-28-16-20;;/h1-6,11-12,19-20,23-24,27-28H,7-10,13-16H2,(H,29,30)(H,31,32);2*1H/t19-,20-,23-,24-;;/m0../s1.
What are the key properties of (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride has a molecular weight of 525.47 g/mol, XLogP of 4.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 155369508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).