(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C37H59N7O7 — CID 163544278

About (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163544278) has the molecular formula C37H59N7O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163544278
• Molecular Formula: C37H59N7O7
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.45
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)c2c(N(C)C)c(=O)c2=O)C2CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C37H59N7O7/c1-20(2)23-16-17-44(26(23)34(49)39-24(18-21-14-15-21)29(45)33(38)48)35(50)32(37(3,4)5)41-36(51)40-25(22-12-10-9-11-13-22)19-43(8)28-27(42(6)7)30(46)31(28)47/h20-26,32H,9-19H2,1-8H3,(H2,38,48)(H,39,49)(H2,40,41,51)/t23-,24?,25-,26+,32-/m1/s1
• InChIKey: FDRJCIIZIKWBOY-IFAIHVDASA-N
• XLogP: 1.66
• TPSA: 191.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163544278) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)c2c(N(C)C)c(=O)c2=O)C2CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FDRJCIIZIKWBOY-IFAIHVDASA-N. The full InChI is InChI=1S/C37H59N7O7/c1-20(2)23-16-17-44(26(23)34(49)39-24(18-21-14-15-21)29(45)33(38)48)35(50)32(37(3,4)5)41-36(51)40-25(22-12-10-9-11-13-22)19-43(8)28-27(42(6)7)30(46)31(28)47/h20-26,32H,9-19H2,1-8H3,(H2,38,48)(H,39,49)(H2,40,41,51)/t23-,24?,25-,26+,32-/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 713.92 g/mol, XLogP of 1.66, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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)-2-[[(1S)-1-cyclohexyl-2-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163544278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).