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

C27H36Cl2N2O5 — CID 155369503

IUPAC(2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H](Cc1cccc(COc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C27H34N2O5.2ClH/c30-26(31)24(21-7-9-28-15-21)13-18-3-1-5-20(11-18)17-34-23-6-2-4-19(12-23)14-25(27(32)33)22-8-10-29-16-22;;/h1-6,11-12,21-22,24-25,28-29H,7-10,13-17H2,(H,30,31)(H,32,33);2*1H/t21-,22-,24-,25-;;/m0../s1
InChIKeyKMZIUWRJWNFRPX-SIBVNULWSA-N
MW539.50 g/mol
LogP3.81
Rot. Bonds11

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

(2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride (PubChem CID 155369503) has the molecular formula C27H36Cl2N2O5 and a molecular weight of 539.50 g/mol. Its IUPAC name is (2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]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]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
PubChem CID155369503
Molecular FormulaC27H36Cl2N2O5
Molecular Weight539.50 g/mol
Exact Mass538.20
IUPAC Name(2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H](Cc1cccc(COc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C27H34N2O5.2ClH/c30-26(31)24(21-7-9-28-15-21)13-18-3-1-5-20(11-18)17-34-23-6-2-4-19(12-23)14-25(27(32)33)22-8-10-29-16-22;;/h1-6,11-12,21-22,24-25,28-29H,7-10,13-17H2,(H,30,31)(H,32,33);2*1H/t21-,22-,24-,25-;;/m0../s1
InChIKeyKMZIUWRJWNFRPX-SIBVNULWSA-N
XLogP3.81
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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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]methyl]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]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride (CID 155369503) is (2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]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]methyl]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]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)[C@@H](Cc1cccc(COc2cccc(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]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
The InChIKey is KMZIUWRJWNFRPX-SIBVNULWSA-N. The full InChI is InChI=1S/C27H34N2O5.2ClH/c30-26(31)24(21-7-9-28-15-21)13-18-3-1-5-20(11-18)17-34-23-6-2-4-19(12-23)14-25(27(32)33)22-8-10-29-16-22;;/h1-6,11-12,21-22,24-25,28-29H,7-10,13-17H2,(H,30,31)(H,32,33);2*1H/t21-,22-,24-,25-;;/m0../s1.
What are the key properties of (2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
(2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride has a molecular weight of 539.50 g/mol, XLogP of 3.81, 11 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]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 155369503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).