(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide

C33H53N5O6 — CID 143359648

About (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 143359648) has the molecular formula C33H53N5O6 and a molecular weight of 615.82 g/mol. Its IUPAC name is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide
• PubChem CID: 143359648
• Molecular Formula: C33H53N5O6
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.40
• IUPAC Name: (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide
• SMILES: C=C1CN(C(=O)[C@@H](NC(=O)N[C@H](C(C)=O)C2CCCCC2)C(C)(C)C)[C@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)[C@H]1C(C)(C)C
• InChI: InChI=1S/C33H53N5O6/c1-18-17-38(25(23(18)32(3,4)5)29(42)35-22(16-20-14-15-20)26(40)28(34)41)30(43)27(33(6,7)8)37-31(44)36-24(19(2)39)21-12-10-9-11-13-21/h20-25,27H,1,9-17H2,2-8H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t22?,23-,24+,25-,27+/m0/s1
• InChIKey: XELVQVNNNIWHAW-VPYOMYJVSA-N
• XLogP: 3.01
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide (CID 143359648) is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide is C=C1CN(C(=O)[C@@H](NC(=O)N[C@H](C(C)=O)C2CCCCC2)C(C)(C)C)[C@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)[C@H]1C(C)(C)C.

What is the InChIKey of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide?

The InChIKey is XELVQVNNNIWHAW-VPYOMYJVSA-N. The full InChI is InChI=1S/C33H53N5O6/c1-18-17-38(25(23(18)32(3,4)5)29(42)35-22(16-20-14-15-20)26(40)28(34)41)30(43)27(33(6,7)8)37-31(44)36-24(19(2)39)21-12-10-9-11-13-21/h20-25,27H,1,9-17H2,2-8H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t22?,23-,24+,25-,27+/m0/s1.

What are the key properties of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide?

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 615.82 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 143359648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).