(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid

C19H25Cl2N5O5 — CID 173383162

IUPAC(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\NC(=O)CC[C@H](NC(=O)C(N)C(C)C)C(=O)O)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H25Cl2N5O5/c1-9(2)16(22)17(29)24-13(18(30)31)6-7-14(27)25-19(23)26-15(28)8-10-11(20)4-3-5-12(10)21/h3-5,9,13,16H,6-8,22H2,1-2H3,(H,24,29)(H,30,31)(H3,23,25,26,27,28)/t13-,16?/m0/s1
InChIKeyBVLKUMPLPUGETQ-KNVGNIICSA-N
MW474.35 g/mol
LogP1.04
Rot. Bonds9

About (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid

(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid (PubChem CID 173383162) has the molecular formula C19H25Cl2N5O5 and a molecular weight of 474.35 g/mol. Its IUPAC name is (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
PubChem CID173383162
Molecular FormulaC19H25Cl2N5O5
Molecular Weight474.35 g/mol
Exact Mass473.12
IUPAC Name(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\NC(=O)CC[C@H](NC(=O)C(N)C(C)C)C(=O)O)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H25Cl2N5O5/c1-9(2)16(22)17(29)24-13(18(30)31)6-7-14(27)25-19(23)26-15(28)8-10-11(20)4-3-5-12(10)21/h3-5,9,13,16H,6-8,22H2,1-2H3,(H,24,29)(H,30,31)(H3,23,25,26,27,28)/t13-,16?/m0/s1
InChIKeyBVLKUMPLPUGETQ-KNVGNIICSA-N
XLogP1.04
TPSA174.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 51.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]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)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid (CID 173383162) is (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid is [H]/N=C(\NC(=O)CC[C@H](NC(=O)C(N)C(C)C)C(=O)O)NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid?
The InChIKey is BVLKUMPLPUGETQ-KNVGNIICSA-N. The full InChI is InChI=1S/C19H25Cl2N5O5/c1-9(2)16(22)17(29)24-13(18(30)31)6-7-14(27)25-19(23)26-15(28)8-10-11(20)4-3-5-12(10)21/h3-5,9,13,16H,6-8,22H2,1-2H3,(H,24,29)(H,30,31)(H3,23,25,26,27,28)/t13-,16?/m0/s1.
What are the key properties of (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid?
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid has a molecular weight of 474.35 g/mol, XLogP of 1.04, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 173383162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).