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

C48H50N6O6 — CID 15979635

IUPAC(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)[C@@H]5CCCN5C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C48H50N6O6/c1-29-37(39-25-35(59-3)19-21-41(39)49-29)27-45(55)53-23-5-7-43(53)47(57)51-33-15-11-31(12-16-33)9-10-32-13-17-34(18-14-32)52-48(58)44-8-6-24-54(44)46(56)28-38-30(2)50-42-22-20-36(60-4)26-40(38)42/h9-22,25-26,43-44,49-50H,5-8,23-24,27-28H2,1-4H3,(H,51,57)(H,52,58)/b10-9+/t43-,44-/m0/s1
InChIKeyGOJSNWMXKFQRSW-BBPWXJCJSA-N
MW806.96 g/mol
LogP7.80
Rot. Bonds12

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

(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 15979635) has the molecular formula C48H50N6O6 and a molecular weight of 806.96 g/mol. Its IUPAC name is (2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID15979635
Molecular FormulaC48H50N6O6
Molecular Weight806.96 g/mol
Exact Mass806.38
IUPAC Name(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)[C@@H]5CCCN5C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C48H50N6O6/c1-29-37(39-25-35(59-3)19-21-41(39)49-29)27-45(55)53-23-5-7-43(53)47(57)51-33-15-11-31(12-16-33)9-10-32-13-17-34(18-14-32)52-48(58)44-8-6-24-54(44)46(56)28-38-30(2)50-42-22-20-36(60-4)26-40(38)42/h9-22,25-26,43-44,49-50H,5-8,23-24,27-28H2,1-4H3,(H,51,57)(H,52,58)/b10-9+/t43-,44-/m0/s1
InChIKeyGOJSNWMXKFQRSW-BBPWXJCJSA-N
XLogP7.80
TPSA148.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 15979635) is (2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-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-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is COc1ccc2[nH]c(C)c(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)[C@@H]5CCCN5C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of (2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GOJSNWMXKFQRSW-BBPWXJCJSA-N. The full InChI is InChI=1S/C48H50N6O6/c1-29-37(39-25-35(59-3)19-21-41(39)49-29)27-45(55)53-23-5-7-43(53)47(57)51-33-15-11-31(12-16-33)9-10-32-13-17-34(18-14-32)52-48(58)44-8-6-24-54(44)46(56)28-38-30(2)50-42-22-20-36(60-4)26-40(38)42/h9-22,25-26,43-44,49-50H,5-8,23-24,27-28H2,1-4H3,(H,51,57)(H,52,58)/b10-9+/t43-,44-/m0/s1.
What are the key properties of (2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 806.96 g/mol, XLogP of 7.80, 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-2-methyl-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15979635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).