(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C31H55N7O7S — CID 163938613

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163938613) has the molecular formula C31H55N7O7S and a molecular weight of 669.89 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163938613
• Molecular Formula: C31H55N7O7S
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.39
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)NC(CN2CCCNS2(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C31H55N7O7S/c1-18(2)20-12-15-38(23(20)27(41)34-21(16-19-10-11-19)24(39)26(32)40)28(42)25(31(6,7)8)36-29(43)35-22(30(3,4)5)17-37-14-9-13-33-46(37,44)45/h18-23,25,33H,9-17H2,1-8H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t20?,21?,22?,23-,25+/m0/s1
• InChIKey: RPAHBDPNEIUYCN-VZEHBEODSA-N
• XLogP: 0.87
• TPSA: 200.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163938613) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CCN(C(=O)[C@@H](NC(=O)NC(CN2CCCNS2(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is RPAHBDPNEIUYCN-VZEHBEODSA-N. The full InChI is InChI=1S/C31H55N7O7S/c1-18(2)20-12-15-38(23(20)27(41)34-21(16-19-10-11-19)24(39)26(32)40)28(42)25(31(6,7)8)36-29(43)35-22(30(3,4)5)17-37-14-9-13-33-46(37,44)45/h18-23,25,33H,9-17H2,1-8H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t20?,21?,22?,23-,25+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 669.89 g/mol, XLogP of 0.87, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163938613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).