(2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C33H44N6O7S — CID 10290238

IUPAC(2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOCCn1c(CN2CCN(C(=O)CC[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C33H44N6O7S/c1-3-46-22-21-38-28-8-5-4-7-26(28)34-30(38)23-36-17-19-37(20-18-36)31(40)15-14-27(33(42)43)35-32(41)29-9-6-16-39(29)47(44,45)25-12-10-24(2)11-13-25/h4-5,7-8,10-13,27,29H,3,6,9,14-23H2,1-2H3,(H,35,41)(H,42,43)/t27-,29-/m0/s1
InChIKeyMNZSDXKKMQEEJR-YTMVLYRLSA-N
MW668.82 g/mol
LogP2.23
Rot. Bonds14

About (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 10290238) has the molecular formula C33H44N6O7S and a molecular weight of 668.82 g/mol. Its IUPAC name is (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID10290238
Molecular FormulaC33H44N6O7S
Molecular Weight668.82 g/mol
Exact Mass668.30
IUPAC Name(2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOCCn1c(CN2CCN(C(=O)CC[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C33H44N6O7S/c1-3-46-22-21-38-28-8-5-4-7-26(28)34-30(38)23-36-17-19-37(20-18-36)31(40)15-14-27(33(42)43)35-32(41)29-9-6-16-39(29)47(44,45)25-12-10-24(2)11-13-25/h4-5,7-8,10-13,27,29H,3,6,9,14-23H2,1-2H3,(H,35,41)(H,42,43)/t27-,29-/m0/s1
InChIKeyMNZSDXKKMQEEJR-YTMVLYRLSA-N
XLogP2.23
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.82
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid 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)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 10290238) is (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CCOCCn1c(CN2CCN(C(=O)CC[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)O)CC2)nc2ccccc21.
What is the InChIKey of (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is MNZSDXKKMQEEJR-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H44N6O7S/c1-3-46-22-21-38-28-8-5-4-7-26(28)34-30(38)23-36-17-19-37(20-18-36)31(40)15-14-27(33(42)43)35-32(41)29-9-6-16-39(29)47(44,45)25-12-10-24(2)11-13-25/h4-5,7-8,10-13,27,29H,3,6,9,14-23H2,1-2H3,(H,35,41)(H,42,43)/t27-,29-/m0/s1.
What are the key properties of (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
(2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 668.82 g/mol, XLogP of 2.23, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10290238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).