(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide

C19H20Cl3N5O3 — CID 90067127

IUPAC(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccc(Cl)cc1NCC(=O)N1C=CC[C@H]1C(=O)NC[C@H]1CC1(Cl)Cl
InChIInChI=1S/C19H20Cl3N5O3/c20-11-3-4-12(16(23)17(24)29)13(6-11)25-9-15(28)27-5-1-2-14(27)18(30)26-8-10-7-19(10,21)22/h1,3-6,10,14,23,25H,2,7-9H2,(H2,24,29)(H,26,30)/b23-16-/t10-,14+/m1/s1
InChIKeyJMYCOXSGEKGUFO-JABXHOOYSA-N
MW472.76 g/mol
LogP2.03
Rot. Bonds8

About (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide

(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 90067127) has the molecular formula C19H20Cl3N5O3 and a molecular weight of 472.76 g/mol. Its IUPAC name is (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID90067127
Molecular FormulaC19H20Cl3N5O3
Molecular Weight472.76 g/mol
Exact Mass471.06
IUPAC Name(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccc(Cl)cc1NCC(=O)N1C=CC[C@H]1C(=O)NC[C@H]1CC1(Cl)Cl
InChIInChI=1S/C19H20Cl3N5O3/c20-11-3-4-12(16(23)17(24)29)13(6-11)25-9-15(28)27-5-1-2-14(27)18(30)26-8-10-7-19(10,21)22/h1,3-6,10,14,23,25H,2,7-9H2,(H2,24,29)(H,26,30)/b23-16-/t10-,14+/m1/s1
InChIKeyJMYCOXSGEKGUFO-JABXHOOYSA-N
XLogP2.03
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide 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 (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide (CID 90067127) is (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide is [H]/N=C(\C(N)=O)c1ccc(Cl)cc1NCC(=O)N1C=CC[C@H]1C(=O)NC[C@H]1CC1(Cl)Cl.
What is the InChIKey of (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is JMYCOXSGEKGUFO-JABXHOOYSA-N. The full InChI is InChI=1S/C19H20Cl3N5O3/c20-11-3-4-12(16(23)17(24)29)13(6-11)25-9-15(28)27-5-1-2-14(27)18(30)26-8-10-7-19(10,21)22/h1,3-6,10,14,23,25H,2,7-9H2,(H2,24,29)(H,26,30)/b23-16-/t10-,14+/m1/s1.
What are the key properties of (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide?
(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 472.76 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 90067127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).