(2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide

C28H40F2N4O6S2 — CID 58754205

About (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide

(2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide (PubChem CID 58754205) has the molecular formula C28H40F2N4O6S2 and a molecular weight of 630.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide
• PubChem CID: 58754205
• Molecular Formula: C28H40F2N4O6S2
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.24
• IUPAC Name: (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide
• SMILES: CCNC(=O)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC1CCSS1=O
• InChI: InChI=1S/C28H40F2N4O6S2/c1-4-31-28(39)26(37)22(15-18-9-10-20(29)21(30)14-18)34-27(38)23(13-17(2)3)33-25(36)16-32-24(35)8-6-5-7-19-11-12-41-42(19)40/h9-10,14,17,19,22-23H,4-8,11-13,15-16H2,1-3H3,(H,31,39)(H,32,35)(H,33,36)(H,34,38)/t19?,22-,23-,42?/m0/s1
• InChIKey: IZAMUHOWJSDQRE-NJQZHVAXSA-N
• XLogP: 2.07
• TPSA: 150.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide (CID 58754205) is (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide is CCNC(=O)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC1CCSS1=O.

What is the InChIKey of (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide?

The InChIKey is IZAMUHOWJSDQRE-NJQZHVAXSA-N. The full InChI is InChI=1S/C28H40F2N4O6S2/c1-4-31-28(39)26(37)22(15-18-9-10-20(29)21(30)14-18)34-27(38)23(13-17(2)3)33-25(36)16-32-24(35)8-6-5-7-19-11-12-41-42(19)40/h9-10,14,17,19,22-23H,4-8,11-13,15-16H2,1-3H3,(H,31,39)(H,32,35)(H,33,36)(H,34,38)/t19?,22-,23-,42?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide?

(2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide has a molecular weight of 630.78 g/mol, XLogP of 2.07, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide is sourced from PubChem (CID 58754205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).