2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

C30H25Cl2N3O4 — CID 23647537

IUPAC2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C30H25Cl2N3O4/c31-21-7-4-8-22(32)28(21)24-12-10-20-15-19(9-11-23(20)33-24)16-25(30(38)39)34-29(37)26-13-14-27(36)35(26)17-18-5-2-1-3-6-18/h1-12,15,25-26H,13-14,16-17H2,(H,34,37)(H,38,39)/t25?,26-/m0/s1
InChIKeyMFYDVLFZQCQUGD-AMVUTOCUSA-N
MW562.45 g/mol
LogP5.51
Rot. Bonds8

About 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 23647537) has the molecular formula C30H25Cl2N3O4 and a molecular weight of 562.45 g/mol. Its IUPAC name is 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
PubChem CID23647537
Molecular FormulaC30H25Cl2N3O4
Molecular Weight562.45 g/mol
Exact Mass561.12
IUPAC Name2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C30H25Cl2N3O4/c31-21-7-4-8-22(32)28(21)24-12-10-20-15-19(9-11-23(20)33-24)16-25(30(38)39)34-29(37)26-13-14-27(36)35(26)17-18-5-2-1-3-6-18/h1-12,15,25-26H,13-14,16-17H2,(H,34,37)(H,38,39)/t25?,26-/m0/s1
InChIKeyMFYDVLFZQCQUGD-AMVUTOCUSA-N
XLogP5.51
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (CID 23647537) is 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is O=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is MFYDVLFZQCQUGD-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H25Cl2N3O4/c31-21-7-4-8-22(32)28(21)24-12-10-20-15-19(9-11-23(20)33-24)16-25(30(38)39)34-29(37)26-13-14-27(36)35(26)17-18-5-2-1-3-6-18/h1-12,15,25-26H,13-14,16-17H2,(H,34,37)(H,38,39)/t25?,26-/m0/s1.
What are the key properties of 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 562.45 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 23647537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).