(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide

C35H54N6O5S — CID 143101649

About (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide

(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143101649) has the molecular formula C35H54N6O5S and a molecular weight of 670.92 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143101649
• Molecular Formula: C35H54N6O5S
• Molecular Weight: 670.92 g/mol
• Exact Mass: 670.39
• IUPAC Name: (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)=C(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(Cc3nccs3)CCCCC2)C(C)(C)C)C1
• InChI: InChI=1S/C35H54N6O5S/c1-21(2)22(3)24-18-26(31(44)38-25(28(42)30(36)43)17-23-11-10-12-23)41(20-24)32(45)29(34(4,5)6)39-33(46)40-35(13-8-7-9-14-35)19-27-37-15-16-47-27/h15-16,23-26,29H,7-14,17-20H2,1-6H3,(H2,36,43)(H,38,44)(H2,39,40,46)/t24-,25?,26+,29-/m1/s1
• InChIKey: MKGLMZUKRWVCSD-DJXPPTTOSA-N
• XLogP: 4.41
• TPSA: 163.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.92
LogP ≤ 5	4.41
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,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide (CID 143101649) is (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide is CC(C)=C(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(Cc3nccs3)CCCCC2)C(C)(C)C)C1.

What is the InChIKey of (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is MKGLMZUKRWVCSD-DJXPPTTOSA-N. The full InChI is InChI=1S/C35H54N6O5S/c1-21(2)22(3)24-18-26(31(44)38-25(28(42)30(36)43)17-23-11-10-12-23)41(20-24)32(45)29(34(4,5)6)39-33(46)40-35(13-8-7-9-14-35)19-27-37-15-16-47-27/h15-16,23-26,29H,7-14,17-20H2,1-6H3,(H2,36,43)(H,38,44)(H2,39,40,46)/t24-,25?,26+,29-/m1/s1.

What are the key properties of (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide?

(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 670.92 g/mol, XLogP of 4.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143101649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).