(2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

C49H56N8O4 — CID 155062923

IUPAC(2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4nnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)o4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C49H56N8O4/c1-5-54(6-2)43(34-17-11-9-12-18-34)48(59)56-29-15-21-41(56)45(58)50-38-27-28-39-37(31-38)32-40(51-39)33-23-25-36(26-24-33)46-52-53-47(61-46)42-22-16-30-57(42)49(60)44(55(7-3)8-4)35-19-13-10-14-20-35/h9-14,17-20,23-28,31-32,41-44,51H,5-8,15-16,21-22,29-30H2,1-4H3,(H,50,58)/t41-,42-,43?,44+/m0/s1
InChIKeyWTZRWZGZYIWWSF-LLYBAYEXSA-N
MW821.04 g/mol
LogP8.64
Rot. Bonds15

About (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 155062923) has the molecular formula C49H56N8O4 and a molecular weight of 821.04 g/mol. Its IUPAC name is (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
PubChem CID155062923
Molecular FormulaC49H56N8O4
Molecular Weight821.04 g/mol
Exact Mass820.44
IUPAC Name(2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4nnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)o4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C49H56N8O4/c1-5-54(6-2)43(34-17-11-9-12-18-34)48(59)56-29-15-21-41(56)45(58)50-38-27-28-39-37(31-38)32-40(51-39)33-23-25-36(26-24-33)46-52-53-47(61-46)42-22-16-30-57(42)49(60)44(55(7-3)8-4)35-19-13-10-14-20-35/h9-14,17-20,23-28,31-32,41-44,51H,5-8,15-16,21-22,29-30H2,1-4H3,(H,50,58)/t41-,42-,43?,44+/m0/s1
InChIKeyWTZRWZGZYIWWSF-LLYBAYEXSA-N
XLogP8.64
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (CID 155062923) is (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is CCN(CC)C(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4nnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)o4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is WTZRWZGZYIWWSF-LLYBAYEXSA-N. The full InChI is InChI=1S/C49H56N8O4/c1-5-54(6-2)43(34-17-11-9-12-18-34)48(59)56-29-15-21-41(56)45(58)50-38-27-28-39-37(31-38)32-40(51-39)33-23-25-36(26-24-33)46-52-53-47(61-46)42-22-16-30-57(42)49(60)44(55(7-3)8-4)35-19-13-10-14-20-35/h9-14,17-20,23-28,31-32,41-44,51H,5-8,15-16,21-22,29-30H2,1-4H3,(H,50,58)/t41-,42-,43?,44+/m0/s1.
What are the key properties of (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 821.04 g/mol, XLogP of 8.64, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(diethylamino)-2-phenylacetyl]-N-[2-[4-[5-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155062923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).