(2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C48H54N4O9 — CID 176775218

IUPAC(2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1cccc2oc(CN(Cc3cc4c(C[C@H](C(=O)O)[C@H]5CCNC5)cccc4o3)Cc3cc4c(C[C@H](C(=O)O)[C@H]5CCNC5)cccc4o3)cc12)[C@H]1CCNC1
InChIInChI=1S/C48H54N4O9/c53-46(54)40(31-10-13-49-22-31)16-28-4-1-7-43-37(28)19-34(59-43)25-52(26-35-20-38-29(5-2-8-44(38)60-35)17-41(47(55)56)32-11-14-50-23-32)27-36-21-39-30(6-3-9-45(39)61-36)18-42(48(57)58)33-12-15-51-24-33/h1-9,19-21,31-33,40-42,49-51H,10-18,22-27H2,(H,53,54)(H,55,56)(H,57,58)/t31-,32-,33-,40-,41-,42-/m0/s1
InChIKeyPGGMDDRGEXEZAF-OERZVRSOSA-N
MW830.98 g/mol
LogP6.69
Rot. Bonds18

About (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176775218) has the molecular formula C48H54N4O9 and a molecular weight of 830.98 g/mol. Its IUPAC name is (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID176775218
Molecular FormulaC48H54N4O9
Molecular Weight830.98 g/mol
Exact Mass830.39
IUPAC Name(2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1cccc2oc(CN(Cc3cc4c(C[C@H](C(=O)O)[C@H]5CCNC5)cccc4o3)Cc3cc4c(C[C@H](C(=O)O)[C@H]5CCNC5)cccc4o3)cc12)[C@H]1CCNC1
InChIInChI=1S/C48H54N4O9/c53-46(54)40(31-10-13-49-22-31)16-28-4-1-7-43-37(28)19-34(59-43)25-52(26-35-20-38-29(5-2-8-44(38)60-35)17-41(47(55)56)32-11-14-50-23-32)27-36-21-39-30(6-3-9-45(39)61-36)18-42(48(57)58)33-12-15-51-24-33/h1-9,19-21,31-33,40-42,49-51H,10-18,22-27H2,(H,53,54)(H,55,56)(H,57,58)/t31-,32-,33-,40-,41-,42-/m0/s1
InChIKeyPGGMDDRGEXEZAF-OERZVRSOSA-N
XLogP6.69
TPSA190.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid with MolForge

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Related Compounds

(2S)-4-[4-[[bis[2-[(3S)-3-carboxy-3-[(3R)-pyrrolidin-3-yl]propyl]-1-benzofuran-4-yl]amino]methyl]-1-benzofuran-2-yl]-2-[(3R)-pyrrolidin-3-yl]butanoic acid
CID 176775275
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 177372813
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176775311
(2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774923
(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775033
(2S)-3-[3-[[[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 178043279
(2S)-3-[3-(2-cyclopropylethylamino)phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176760763

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 176775218) is (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)[C@@H](Cc1cccc2oc(CN(Cc3cc4c(C[C@H](C(=O)O)[C@H]5CCNC5)cccc4o3)Cc3cc4c(C[C@H](C(=O)O)[C@H]5CCNC5)cccc4o3)cc12)[C@H]1CCNC1.
What is the InChIKey of (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is PGGMDDRGEXEZAF-OERZVRSOSA-N. The full InChI is InChI=1S/C48H54N4O9/c53-46(54)40(31-10-13-49-22-31)16-28-4-1-7-43-37(28)19-34(59-43)25-52(26-35-20-38-29(5-2-8-44(38)60-35)17-41(47(55)56)32-11-14-50-23-32)27-36-21-39-30(6-3-9-45(39)61-36)18-42(48(57)58)33-12-15-51-24-33/h1-9,19-21,31-33,40-42,49-51H,10-18,22-27H2,(H,53,54)(H,55,56)(H,57,58)/t31-,32-,33-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 830.98 g/mol, XLogP of 6.69, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176775218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).