(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

C49H56N4O9 — CID 176775275

IUPAC(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
SMILESO=C(O)[C@@H](CCc1cc2c(CN(c3cccc4oc(CC[C@H](C(=O)O)[C@H]5CCNC5)cc34)c3cccc4oc(CC[C@H](C(=O)O)[C@H]5CCNC5)cc34)cccc2o1)[C@H]1CCNC1
InChIInChI=1S/C49H56N4O9/c54-47(55)36(29-16-19-50-25-29)13-10-33-22-39-32(4-1-7-44(39)60-33)28-53(42-5-2-8-45-40(42)23-34(61-45)11-14-37(48(56)57)30-17-20-51-26-30)43-6-3-9-46-41(43)24-35(62-46)12-15-38(49(58)59)31-18-21-52-27-31/h1-9,22-24,29-31,36-38,50-52H,10-21,25-28H2,(H,54,55)(H,56,57)(H,58,59)/t29-,30-,31-,36-,37-,38-/m0/s1
InChIKeyRIUQLWYWXNXYPW-MUUKZXCXSA-N
MW845.01 g/mol
LogP7.99
Rot. Bonds19

About (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

(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 (PubChem CID 176775275) has the molecular formula C49H56N4O9 and a molecular weight of 845.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176775275
Molecular FormulaC49H56N4O9
Molecular Weight845.01 g/mol
Exact Mass844.40
IUPAC Name(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
SMILESO=C(O)[C@@H](CCc1cc2c(CN(c3cccc4oc(CC[C@H](C(=O)O)[C@H]5CCNC5)cc34)c3cccc4oc(CC[C@H](C(=O)O)[C@H]5CCNC5)cc34)cccc2o1)[C@H]1CCNC1
InChIInChI=1S/C49H56N4O9/c54-47(55)36(29-16-19-50-25-29)13-10-33-22-39-32(4-1-7-44(39)60-33)28-53(42-5-2-8-45-40(42)23-34(61-45)11-14-37(48(56)57)30-17-20-51-26-30)43-6-3-9-46-41(43)24-35(62-46)12-15-38(49(58)59)31-18-21-52-27-31/h1-9,22-24,29-31,36-38,50-52H,10-21,25-28H2,(H,54,55)(H,56,57)(H,58,59)/t29-,30-,31-,36-,37-,38-/m0/s1
InChIKeyRIUQLWYWXNXYPW-MUUKZXCXSA-N
XLogP7.99
TPSA190.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 57.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H](CCc1cc2c(CN(c3cccc4oc(CC[C@H](C(=O)O)[C@H]5CCNC5)cc34)c3cccc4oc(CC[C@H](C(=O)O)[C@H]5CCNC5)cc34)cccc2o1)[C@H]1CCNC1.
What is the InChIKey of (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?
The InChIKey is RIUQLWYWXNXYPW-MUUKZXCXSA-N. The full InChI is InChI=1S/C49H56N4O9/c54-47(55)36(29-16-19-50-25-29)13-10-33-22-39-32(4-1-7-44(39)60-33)28-53(42-5-2-8-45-40(42)23-34(61-45)11-14-37(48(56)57)30-17-20-51-26-30)43-6-3-9-46-41(43)24-35(62-46)12-15-38(49(58)59)31-18-21-52-27-31/h1-9,22-24,29-31,36-38,50-52H,10-21,25-28H2,(H,54,55)(H,56,57)(H,58,59)/t29-,30-,31-,36-,37-,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 845.01 g/mol, XLogP of 7.99, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176775275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).