ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate

C25H31N5O4 — CID 149024813

IUPACethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1
InChIInChI=1S/C25H31N5O4/c1-3-34-25(33)30-22(26)19-11-9-17(10-12-19)14-28-23(31)16(2)29-24(32)21-13-20(15-27-21)18-7-5-4-6-8-18/h4-12,16,20-21,27H,3,13-15H2,1-2H3,(H,28,31)(H,29,32)(H2,26,30,33)/t16-,20-,21+/m0/s1
InChIKeyQEELEYRVVVLKTJ-ORYQWCPZSA-N
MW465.55 g/mol
LogP2.02
Rot. Bonds8

About ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate

ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 149024813) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
PubChem CID149024813
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Nameethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1
InChIInChI=1S/C25H31N5O4/c1-3-34-25(33)30-22(26)19-11-9-17(10-12-19)14-28-23(31)16(2)29-24(32)21-13-20(15-27-21)18-7-5-4-6-8-18/h4-12,16,20-21,27H,3,13-15H2,1-2H3,(H,28,31)(H,29,32)(H2,26,30,33)/t16-,20-,21+/m0/s1
InChIKeyQEELEYRVVVLKTJ-ORYQWCPZSA-N
XLogP2.02
TPSA132.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate 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 ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 149024813) is ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1.
What is the InChIKey of ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is QEELEYRVVVLKTJ-ORYQWCPZSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-3-34-25(33)30-22(26)19-11-9-17(10-12-19)14-28-23(31)16(2)29-24(32)21-13-20(15-27-21)18-7-5-4-6-8-18/h4-12,16,20-21,27H,3,13-15H2,1-2H3,(H,28,31)(H,29,32)(H2,26,30,33)/t16-,20-,21+/m0/s1.
What are the key properties of ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 149024813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).