(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide

C35H51N5O6S — CID 143358626

About (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143358626) has the molecular formula C35H51N5O6S and a molecular weight of 669.89 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143358626
• Molecular Formula: C35H51N5O6S
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.36
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
• SMILES: C=CC1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2cccs2)C(C)C)C(C)(C)C)[C@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)[C@H]1C(C)(C)C=C
• InChI: InChI=1S/C35H51N5O6S/c1-10-21-18-40(26(24(21)35(8,9)11-2)31(44)37-22(17-20-14-15-20)27(41)30(36)43)32(45)29(34(5,6)7)39-33(46)38-25(19(3)4)28(42)23-13-12-16-47-23/h10-13,16,19-22,24-26,29H,1-2,14-15,17-18H2,3-9H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t21?,22?,24-,25-,26-,29+/m0/s1
• InChIKey: CXVCYDDPJNYYGX-DUGBGARCSA-N
• XLogP: 3.85
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	3.85
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,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide (CID 143358626) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide is C=CC1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2cccs2)C(C)C)C(C)(C)C)[C@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)[C@H]1C(C)(C)C=C.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is CXVCYDDPJNYYGX-DUGBGARCSA-N. The full InChI is InChI=1S/C35H51N5O6S/c1-10-21-18-40(26(24(21)35(8,9)11-2)31(44)37-22(17-20-14-15-20)27(41)30(36)43)32(45)29(34(5,6)7)39-33(46)38-25(19(3)4)28(42)23-13-12-16-47-23/h10-13,16,19-22,24-26,29H,1-2,14-15,17-18H2,3-9H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t21?,22?,24-,25-,26-,29+/m0/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 669.89 g/mol, XLogP of 3.85, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoylamino]butanoyl]-4-ethenyl-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143358626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).