5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide

C28H28Cl3N3O4 — CID 162650060

About 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide

5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide (PubChem CID 162650060) has the molecular formula C28H28Cl3N3O4 and a molecular weight of 576.91 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide
• PubChem CID: 162650060
• Molecular Formula: C28H28Cl3N3O4
• Molecular Weight: 576.91 g/mol
• Exact Mass: 575.11
• IUPAC Name: 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H28Cl3N3O4/c1-16(2)12-23(33-26(36)20-14-18(29)8-11-25(20)35)28(38)34-24(13-17-6-4-3-5-7-17)27(37)32-19-9-10-21(30)22(31)15-19/h3-11,14-16,23-24,35H,12-13H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t23-,24-/m0/s1
• InChIKey: SSIUMBVMXXAJBN-ZEQRLZLVSA-N
• XLogP: 5.86
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide?

The IUPAC name of 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide (CID 162650060) is 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide.

What is the SMILES notation for 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide?

The canonical SMILES for 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide is CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide?

The InChIKey is SSIUMBVMXXAJBN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H28Cl3N3O4/c1-16(2)12-23(33-26(36)20-14-18(29)8-11-25(20)35)28(38)34-24(13-17-6-4-3-5-7-17)27(37)32-19-9-10-21(30)22(31)15-19/h3-11,14-16,23-24,35H,12-13H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t23-,24-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide?

5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide has a molecular weight of 576.91 g/mol, XLogP of 5.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 162650060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).