(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid

C28H21Cl2N3O7 — CID 146366086

About (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 146366086) has the molecular formula C28H21Cl2N3O7 and a molecular weight of 582.40 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
• PubChem CID: 146366086
• Molecular Formula: C28H21Cl2N3O7
• Molecular Weight: 582.40 g/mol
• Exact Mass: 581.08
• IUPAC Name: (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
• SMILES: O=Cc1c(C(=O)N[C@@H](CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C28H21Cl2N3O7/c29-19-9-15(26(37)31-12-14-4-3-5-16(35)8-14)10-20(30)24(19)23(36)11-22(28(39)40)33-27(38)25-18(13-34)17-6-1-2-7-21(17)32-25/h1-10,13,22,32,35H,11-12H2,(H,31,37)(H,33,38)(H,39,40)/t22-/m0/s1
• InChIKey: GTEBLWNDSMJVKR-QFIPXVFZSA-N
• XLogP: 4.38
• TPSA: 165.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.40
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (CID 146366086) is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is O=Cc1c(C(=O)N[C@@H](CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.

What is the InChIKey of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

The InChIKey is GTEBLWNDSMJVKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21Cl2N3O7/c29-19-9-15(26(37)31-12-14-4-3-5-16(35)8-14)10-20(30)24(19)23(36)11-22(28(39)40)33-27(38)25-18(13-34)17-6-1-2-7-21(17)32-25/h1-10,13,22,32,35H,11-12H2,(H,31,37)(H,33,38)(H,39,40)/t22-/m0/s1.

What are the key properties of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 582.40 g/mol, XLogP of 4.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 146366086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).