(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H43N5O7S — CID 143106156

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143106156) has the molecular formula C30H43N5O7S and a molecular weight of 617.77 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143106156
• Molecular Formula: C30H43N5O7S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.29
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C30H43N5O7S/c1-5-21(18-43(41,42)17-20-10-7-6-8-11-20)32-29(40)34-25(30(2,3)4)28(39)35-15-9-12-23(35)27(38)33-22(16-19-13-14-19)24(36)26(31)37/h5-8,10-11,19,21-23,25H,1,9,12-18H2,2-4H3,(H2,31,37)(H,33,38)(H2,32,34,40)/t21?,22?,23-,25+/m0/s1
• InChIKey: AIUYPDNZGOIYOU-UTMUTAHYSA-N
• XLogP: 1.20
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143106156) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=CC(CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is AIUYPDNZGOIYOU-UTMUTAHYSA-N. The full InChI is InChI=1S/C30H43N5O7S/c1-5-21(18-43(41,42)17-20-10-7-6-8-11-20)32-29(40)34-25(30(2,3)4)28(39)35-15-9-12-23(35)27(38)33-22(16-19-13-14-19)24(36)26(31)37/h5-8,10-11,19,21-23,25H,1,9,12-18H2,2-4H3,(H2,31,37)(H,33,38)(H2,32,34,40)/t21?,22?,23-,25+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 1.20, 14 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-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143106156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).