(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

C36H55N6O6S2+ — CID 143361629

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (PubChem CID 143361629) has the molecular formula C36H55N6O6S2+ and a molecular weight of 732.01 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
• PubChem CID: 143361629
• Molecular Formula: C36H55N6O6S2+
• Molecular Weight: 732.01 g/mol
• Exact Mass: 731.36
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)=CC1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN2Cc3sccc3[SH+]2=O)C(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C36H54N6O6S2/c1-21(2)17-24-13-15-42(30(24)33(45)38-25(18-22-11-12-22)31(43)32(37)44)34(46)29(23-9-7-6-8-10-23)40-35(47)39-28(36(3,4)5)20-41-19-26-27(50(41)48)14-16-49-26/h14,16-17,22-25,28-30H,6-13,15,18-20H2,1-5H3,(H2,37,44)(H,38,45)(H2,39,40,47)/p+1/t24?,25?,28-,29+,30+,50?/m1/s1
• InChIKey: BSDCESJHFLZCBG-JHJPFVGGSA-O
• XLogP: 3.72
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.01
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (CID 143361629) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is CC(C)=CC1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN2Cc3sccc3[SH+]2=O)C(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The InChIKey is BSDCESJHFLZCBG-JHJPFVGGSA-O. The full InChI is InChI=1S/C36H54N6O6S2/c1-21(2)17-24-13-15-42(30(24)33(45)38-25(18-22-11-12-22)31(43)32(37)44)34(46)29(23-9-7-6-8-10-23)40-35(47)39-28(36(3,4)5)20-41-19-26-27(50(41)48)14-16-49-26/h14,16-17,22-25,28-30H,6-13,15,18-20H2,1-5H3,(H2,37,44)(H,38,45)(H2,39,40,47)/p+1/t24?,25?,28-,29+,30+,50?/m1/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide has a molecular weight of 732.01 g/mol, XLogP of 3.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)butan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143361629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).