(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C46H46N6O6 — CID 15979636

IUPAC(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)[C@@H]5CCCN5C(=O)Cc5c[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C46H46N6O6/c1-57-35-17-19-39-37(25-35)31(27-47-39)23-43(53)51-21-3-5-41(51)45(55)49-33-13-9-29(10-14-33)7-8-30-11-15-34(16-12-30)50-46(56)42-6-4-22-52(42)44(54)24-32-28-48-40-20-18-36(58-2)26-38(32)40/h7-20,25-28,41-42,47-48H,3-6,21-24H2,1-2H3,(H,49,55)(H,50,56)/b8-7+/t41-,42-/m0/s1
InChIKeyIMWTVBHQAIOLEA-GGXQWPJASA-N
MW778.91 g/mol
LogP7.18
Rot. Bonds12

About (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 15979636) has the molecular formula C46H46N6O6 and a molecular weight of 778.91 g/mol. Its IUPAC name is (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID15979636
Molecular FormulaC46H46N6O6
Molecular Weight778.91 g/mol
Exact Mass778.35
IUPAC Name(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)[C@@H]5CCCN5C(=O)Cc5c[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C46H46N6O6/c1-57-35-17-19-39-37(25-35)31(27-47-39)23-43(53)51-21-3-5-41(51)45(55)49-33-13-9-29(10-14-33)7-8-30-11-15-34(16-12-30)50-46(56)42-6-4-22-52(42)44(54)24-32-28-48-40-20-18-36(58-2)26-38(32)40/h7-20,25-28,41-42,47-48H,3-6,21-24H2,1-2H3,(H,49,55)(H,50,56)/b8-7+/t41-,42-/m0/s1
InChIKeyIMWTVBHQAIOLEA-GGXQWPJASA-N
XLogP7.18
TPSA148.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 15979636) is (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is COc1ccc2[nH]cc(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)[C@@H]5CCCN5C(=O)Cc5c[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is IMWTVBHQAIOLEA-GGXQWPJASA-N. The full InChI is InChI=1S/C46H46N6O6/c1-57-35-17-19-39-37(25-35)31(27-47-39)23-43(53)51-21-3-5-41(51)45(55)49-33-13-9-29(10-14-33)7-8-30-11-15-34(16-12-30)50-46(56)42-6-4-22-52(42)44(54)24-32-28-48-40-20-18-36(58-2)26-38(32)40/h7-20,25-28,41-42,47-48H,3-6,21-24H2,1-2H3,(H,49,55)(H,50,56)/b8-7+/t41-,42-/m0/s1.
What are the key properties of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 778.91 g/mol, XLogP of 7.18, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15979636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).