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

C28H23Cl2N3O7 — CID 146366079

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

(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 146366079) has the molecular formula C28H23Cl2N3O7 and a molecular weight of 584.41 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 146366079
• Molecular Formula: C28H23Cl2N3O7
• Molecular Weight: 584.41 g/mol
• Exact Mass: 583.09
• IUPAC Name: (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2CO)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C28H23Cl2N3O7/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/h1-10,22,32,34-35H,11-13H2,(H,31,37)(H,33,38)(H,39,40)/t22-/m0/s1
• InChIKey: FAACAEDZXWZWJH-QFIPXVFZSA-N
• XLogP: 4.06
• TPSA: 168.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.41
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid (CID 146366079) is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-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-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid is O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2CO)C(=O)O)c(Cl)c1.

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

The InChIKey is FAACAEDZXWZWJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H23Cl2N3O7/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/h1-10,22,32,34-35H,11-13H2,(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-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid?

(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 584.41 g/mol, XLogP of 4.06, 10 rotatable bonds, 6 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-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146366079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).