methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate

C23H36N6O5 — CID 22872476

IUPACmethyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCC[C@H]1CCN(C[C@@H]2CCCN2C(=O)Cc2cnc[nH]2)C1C(=O)NC(CNC(C)=O)C(=O)OC
InChIInChI=1S/C23H36N6O5/c1-4-16-7-9-28(21(16)22(32)27-19(23(33)34-3)12-25-15(2)30)13-18-6-5-8-29(18)20(31)10-17-11-24-14-26-17/h11,14,16,18-19,21H,4-10,12-13H2,1-3H3,(H,24,26)(H,25,30)(H,27,32)/t16-,18-,19?,21?/m0/s1
InChIKeyPRJGOIMUAISQCL-SAIHOINMSA-N
MW476.58 g/mol
LogP-0.16
Rot. Bonds10

About methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate

methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 22872476) has the molecular formula C23H36N6O5 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID22872476
Molecular FormulaC23H36N6O5
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Namemethyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCC[C@H]1CCN(C[C@@H]2CCCN2C(=O)Cc2cnc[nH]2)C1C(=O)NC(CNC(C)=O)C(=O)OC
InChIInChI=1S/C23H36N6O5/c1-4-16-7-9-28(21(16)22(32)27-19(23(33)34-3)12-25-15(2)30)13-18-6-5-8-29(18)20(31)10-17-11-24-14-26-17/h11,14,16,18-19,21H,4-10,12-13H2,1-3H3,(H,24,26)(H,25,30)(H,27,32)/t16-,18-,19?,21?/m0/s1
InChIKeyPRJGOIMUAISQCL-SAIHOINMSA-N
XLogP-0.16
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate 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 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 22872476) is methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate is CC[C@H]1CCN(C[C@@H]2CCCN2C(=O)Cc2cnc[nH]2)C1C(=O)NC(CNC(C)=O)C(=O)OC.
What is the InChIKey of methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is PRJGOIMUAISQCL-SAIHOINMSA-N. The full InChI is InChI=1S/C23H36N6O5/c1-4-16-7-9-28(21(16)22(32)27-19(23(33)34-3)12-25-15(2)30)13-18-6-5-8-29(18)20(31)10-17-11-24-14-26-17/h11,14,16,18-19,21H,4-10,12-13H2,1-3H3,(H,24,26)(H,25,30)(H,27,32)/t16-,18-,19?,21?/m0/s1.
What are the key properties of methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate?
methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 476.58 g/mol, XLogP of -0.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 22872476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).