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

C28H38Cl2N2O6 — CID 162665341

IUPAC(2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H](Cc1cccc(OCCOc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C28H36N2O6.2ClH/c31-27(32)25(21-7-9-29-17-21)15-19-3-1-5-23(13-19)35-11-12-36-24-6-2-4-20(14-24)16-26(28(33)34)22-8-10-30-18-22;;/h1-6,13-14,21-22,25-26,29-30H,7-12,15-18H2,(H,31,32)(H,33,34);2*1H/t21-,22-,25-,26-;;/m0../s1
InChIKeyNSRWGEAWZUZSNI-AQZMJIGSSA-N
MW569.53 g/mol
LogP3.69
Rot. Bonds13

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

(2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride (PubChem CID 162665341) has the molecular formula C28H38Cl2N2O6 and a molecular weight of 569.53 g/mol. Its IUPAC name is (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
PubChem CID162665341
Molecular FormulaC28H38Cl2N2O6
Molecular Weight569.53 g/mol
Exact Mass568.21
IUPAC Name(2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H](Cc1cccc(OCCOc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C28H36N2O6.2ClH/c31-27(32)25(21-7-9-29-17-21)15-19-3-1-5-23(13-19)35-11-12-36-24-6-2-4-20(14-24)16-26(28(33)34)22-8-10-30-18-22;;/h1-6,13-14,21-22,25-26,29-30H,7-12,15-18H2,(H,31,32)(H,33,34);2*1H/t21-,22-,25-,26-;;/m0../s1
InChIKeyNSRWGEAWZUZSNI-AQZMJIGSSA-N
XLogP3.69
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride (CID 162665341) is (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)[C@@H](Cc1cccc(OCCOc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1.
What is the InChIKey of (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
The InChIKey is NSRWGEAWZUZSNI-AQZMJIGSSA-N. The full InChI is InChI=1S/C28H36N2O6.2ClH/c31-27(32)25(21-7-9-29-17-21)15-19-3-1-5-23(13-19)35-11-12-36-24-6-2-4-20(14-24)16-26(28(33)34)22-8-10-30-18-22;;/h1-6,13-14,21-22,25-26,29-30H,7-12,15-18H2,(H,31,32)(H,33,34);2*1H/t21-,22-,25-,26-;;/m0../s1.
What are the key properties of (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride?
(2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride has a molecular weight of 569.53 g/mol, XLogP of 3.69, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 162665341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).