(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide

C33H33FN4O3 — CID 10769059

IUPAC(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C33H33FN4O3/c1-37(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)36-31(39)30-15-8-18-38(30)33(41)35-28-14-7-13-27(34)21-28/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
InChIKeyVPHQIMPPLLEIBS-KYJUHHDHSA-N
MW552.65 g/mol
LogP5.36
Rot. Bonds8

About (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide

(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 10769059) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID10769059
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C33H33FN4O3/c1-37(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)36-31(39)30-15-8-18-38(30)33(41)35-28-14-7-13-27(34)21-28/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
InChIKeyVPHQIMPPLLEIBS-KYJUHHDHSA-N
XLogP5.36
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide (CID 10769059) is (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1.
What is the InChIKey of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is VPHQIMPPLLEIBS-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-37(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)36-31(39)30-15-8-18-38(30)33(41)35-28-14-7-13-27(34)21-28/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 552.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10769059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).