methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate

C35H36N4O5 — CID 10603544

IUPACmethyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C35H36N4O5/c1-38(23-24-11-4-3-5-12-24)33(41)30(22-25-18-19-26-13-6-7-14-27(26)21-25)36-32(40)31-17-10-20-39(31)35(43)37-29-16-9-8-15-28(29)34(42)44-2/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,40)(H,37,43)/t30-,31-/m0/s1
InChIKeyLRECQAAWBMLZRF-CONSDPRKSA-N
MW592.70 g/mol
LogP5.01
Rot. Bonds9

About methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate

methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 10603544) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID10603544
Molecular FormulaC35H36N4O5
Molecular Weight592.70 g/mol
Exact Mass592.27
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C35H36N4O5/c1-38(23-24-11-4-3-5-12-24)33(41)30(22-25-18-19-26-13-6-7-14-27(26)21-25)36-32(40)31-17-10-20-39(31)35(43)37-29-16-9-8-15-28(29)34(42)44-2/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,40)(H,37,43)/t30-,31-/m0/s1
InChIKeyLRECQAAWBMLZRF-CONSDPRKSA-N
XLogP5.01
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate (CID 10603544) is methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is LRECQAAWBMLZRF-CONSDPRKSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-38(23-24-11-4-3-5-12-24)33(41)30(22-25-18-19-26-13-6-7-14-27(26)21-25)36-32(40)31-17-10-20-39(31)35(43)37-29-16-9-8-15-28(29)34(42)44-2/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,40)(H,37,43)/t30-,31-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 592.70 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 10603544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).