(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide

C30H44N6O6S — CID 143359803

About (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide (PubChem CID 143359803) has the molecular formula C30H44N6O6S and a molecular weight of 616.79 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 143359803
• Molecular Formula: C30H44N6O6S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.30
• IUPAC Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ncc(C)s2)C(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C30H44N6O6S/c1-8-17-12-20(26(40)33-19(11-18-9-10-18)22(37)25(31)39)36(14-17)28(41)24(30(5,6)7)35-29(42)34-21(15(2)3)23(38)27-32-13-16(4)43-27/h8,13,15,17-21,24H,1,9-12,14H2,2-7H3,(H2,31,39)(H,33,40)(H2,34,35,42)/t17-,19?,20+,21+,24-/m1/s1
• InChIKey: KHDHRGYSKJUBCA-MKPCNERCSA-N
• XLogP: 2.12
• TPSA: 180.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide (CID 143359803) is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ncc(C)s2)C(C)C)C(C)(C)C)C1.

What is the InChIKey of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide?

The InChIKey is KHDHRGYSKJUBCA-MKPCNERCSA-N. The full InChI is InChI=1S/C30H44N6O6S/c1-8-17-12-20(26(40)33-19(11-18-9-10-18)22(37)25(31)39)36(14-17)28(41)24(30(5,6)7)35-29(42)34-21(15(2)3)23(38)27-32-13-16(4)43-27/h8,13,15,17-21,24H,1,9-12,14H2,2-7H3,(H2,31,39)(H,33,40)(H2,34,35,42)/t17-,19?,20+,21+,24-/m1/s1.

What are the key properties of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide?

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 2.12, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143359803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).