(2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide

C26H38ClN3O5S — CID 58754330

About (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide

(2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide (PubChem CID 58754330) has the molecular formula C26H38ClN3O5S and a molecular weight of 540.13 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide
• PubChem CID: 58754330
• Molecular Formula: C26H38ClN3O5S
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.22
• IUPAC Name: (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide
• SMILES: CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCCS1=O)C(C)C
• InChI: InChI=1S/C26H38ClN3O5S/c1-4-28-26(34)24(32)21(16-18-11-13-19(27)14-12-18)29-25(33)23(17(2)3)30-22(31)10-6-5-8-20-9-7-15-36(20)35/h11-14,17,20-21,23H,4-10,15-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t20?,21-,23-,36?/m0/s1
• InChIKey: WDDLJLIYCVRPLY-CMEXGESASA-N
• XLogP: 2.68
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide?

The IUPAC name of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide (CID 58754330) is (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide is CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCCS1=O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide?

The InChIKey is WDDLJLIYCVRPLY-CMEXGESASA-N. The full InChI is InChI=1S/C26H38ClN3O5S/c1-4-28-26(34)24(32)21(16-18-11-13-19(27)14-12-18)29-25(33)23(17(2)3)30-22(31)10-6-5-8-20-9-7-15-36(20)35/h11-14,17,20-21,23H,4-10,15-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t20?,21-,23-,36?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide?

(2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide has a molecular weight of 540.13 g/mol, XLogP of 2.68, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide is sourced from PubChem (CID 58754330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).