(2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C41H39N5O4 — CID 58316023

IUPAC(2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H39N5O4/c47-37(35-13-7-21-45(35)39(48)23-28-9-3-1-4-10-28)26-33-18-15-31-25-30(16-19-34(31)43-33)32-17-20-38(42-27-32)44-41(50)36-14-8-22-46(36)40(49)24-29-11-5-2-6-12-29/h1-6,9-12,15-20,25,27,35-36H,7-8,13-14,21-24,26H2,(H,42,44,50)/t35-,36-/m0/s1
InChIKeyDWDJQAZZZKACBT-ZPGRZCPFSA-N
MW665.79 g/mol
LogP5.81
Rot. Bonds10

About (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58316023) has the molecular formula C41H39N5O4 and a molecular weight of 665.79 g/mol. Its IUPAC name is (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID58316023
Molecular FormulaC41H39N5O4
Molecular Weight665.79 g/mol
Exact Mass665.30
IUPAC Name(2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H39N5O4/c47-37(35-13-7-21-45(35)39(48)23-28-9-3-1-4-10-28)26-33-18-15-31-25-30(16-19-34(31)43-33)32-17-20-38(42-27-32)44-41(50)36-14-8-22-46(36)40(49)24-29-11-5-2-6-12-29/h1-6,9-12,15-20,25,27,35-36H,7-8,13-14,21-24,26H2,(H,42,44,50)/t35-,36-/m0/s1
InChIKeyDWDJQAZZZKACBT-ZPGRZCPFSA-N
XLogP5.81
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 58316023) is (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is DWDJQAZZZKACBT-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H39N5O4/c47-37(35-13-7-21-45(35)39(48)23-28-9-3-1-4-10-28)26-33-18-15-31-25-30(16-19-34(31)43-33)32-17-20-38(42-27-32)44-41(50)36-14-8-22-46(36)40(49)24-29-11-5-2-6-12-29/h1-6,9-12,15-20,25,27,35-36H,7-8,13-14,21-24,26H2,(H,42,44,50)/t35-,36-/m0/s1.
What are the key properties of (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 665.79 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58316023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).