2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid

C25H29Cl2N5O6 — CID 170315028

About 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid

2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid (PubChem CID 170315028) has the molecular formula C25H29Cl2N5O6 and a molecular weight of 566.44 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid
• PubChem CID: 170315028
• Molecular Formula: C25H29Cl2N5O6
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.15
• IUPAC Name: 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid
• SMILES: CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN(CC(=O)O)C(=O)CCl)c1ccccc1
• InChI: InChI=1S/C25H29Cl2N5O6/c1-25(2,3)21(30-22(36)15-9-10-17(28)16(27)11-15)24(38)29-20(14-7-5-4-6-8-14)23(37)31-32(13-19(34)35)18(33)12-26/h4-11,20-21H,12-13,28H2,1-3H3,(H,29,38)(H,30,36)(H,31,37)(H,34,35)/t20?,21-/m1/s1
• InChIKey: MIOXIFISLHYDLK-BPGUCPLFSA-N
• XLogP: 2.11
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid?

The IUPAC name of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid (CID 170315028) is 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid.

What is the SMILES notation for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid?

The canonical SMILES for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid is CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN(CC(=O)O)C(=O)CCl)c1ccccc1.

What is the InChIKey of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid?

The InChIKey is MIOXIFISLHYDLK-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H29Cl2N5O6/c1-25(2,3)21(30-22(36)15-9-10-17(28)16(27)11-15)24(38)29-20(14-7-5-4-6-8-14)23(37)31-32(13-19(34)35)18(33)12-26/h4-11,20-21H,12-13,28H2,1-3H3,(H,29,38)(H,30,36)(H,31,37)(H,34,35)/t20?,21-/m1/s1.

What are the key properties of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid?

2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid has a molecular weight of 566.44 g/mol, XLogP of 2.11, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid is sourced from PubChem (CID 170315028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).