(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid

C26H26Cl2N2O4S — CID 67332926

About (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 67332926) has the molecular formula C26H26Cl2N2O4S and a molecular weight of 533.48 g/mol. Its IUPAC name is (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 67332926
• Molecular Formula: C26H26Cl2N2O4S
• Molecular Weight: 533.48 g/mol
• Exact Mass: 532.10
• IUPAC Name: (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(Cc1ccc(Cl)cc1)N(C(=O)c1ccc(-c2ccc(Cl)s2)cc1)[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C26H26Cl2N2O4S/c1-26(2,15-16-3-9-19(27)10-4-16)30(20(25(33)34)11-14-23(29)31)24(32)18-7-5-17(6-8-18)21-12-13-22(28)35-21/h3-10,12-13,20H,11,14-15H2,1-2H3,(H2,29,31)(H,33,34)/t20-/m0/s1
• InChIKey: IMFJKIOEOIKGGF-FQEVSTJZSA-N
• XLogP: 5.90
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid (CID 67332926) is (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(Cl)cc1)N(C(=O)c1ccc(-c2ccc(Cl)s2)cc1)[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is IMFJKIOEOIKGGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4S/c1-26(2,15-16-3-9-19(27)10-4-16)30(20(25(33)34)11-14-23(29)31)24(32)18-7-5-17(6-8-18)21-12-13-22(28)35-21/h3-10,12-13,20H,11,14-15H2,1-2H3,(H2,29,31)(H,33,34)/t20-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 533.48 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67332926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).