(2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide

C25H37N3O5S2 — CID 58754213

About (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide

(2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide (PubChem CID 58754213) has the molecular formula C25H37N3O5S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
• PubChem CID: 58754213
• Molecular Formula: C25H37N3O5S2
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.22
• IUPAC Name: (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
• SMILES: CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1=O)C(C)C
• InChI: InChI=1S/C25H37N3O5S2/c1-4-26-25(32)23(30)20(16-18-10-6-5-7-11-18)27-24(31)22(17(2)3)28-21(29)13-9-8-12-19-14-15-34-35(19)33/h5-7,10-11,17,19-20,22H,4,8-9,12-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,29)/t19?,20-,22-,35?/m0/s1
• InChIKey: CDPBWTDHIAWFCY-XKALJZFCSA-N
• XLogP: 2.29
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide (CID 58754213) is (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide.

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

The canonical SMILES for (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide is CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1=O)C(C)C.

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

The InChIKey is CDPBWTDHIAWFCY-XKALJZFCSA-N. The full InChI is InChI=1S/C25H37N3O5S2/c1-4-26-25(32)23(30)20(16-18-10-6-5-7-11-18)27-24(31)22(17(2)3)28-21(29)13-9-8-12-19-14-15-34-35(19)33/h5-7,10-11,17,19-20,22H,4,8-9,12-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,29)/t19?,20-,22-,35?/m0/s1.

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

(2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide has a molecular weight of 523.72 g/mol, XLogP of 2.29, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide is sourced from PubChem (CID 58754213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).