(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H52N6O7 — CID 58751405

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58751405) has the molecular formula C32H52N6O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58751405
• Molecular Formula: C32H52N6O7
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.39
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CCC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC
• InChI: InChI=1S/C32H52N6O7/c1-11-12-18(24(41)27(43)33-10)34-26(42)23-22-17(32(22,8)9)15-38(23)28(44)25(31(5,6)7)36-29(45)35-19(30(2,3)4)16-37-20(39)13-14-21(37)40/h17-19,22-23,25H,11-16H2,1-10H3,(H,33,43)(H,34,42)(H2,35,36,45)/t17-,18?,19+,22-,23-,25+/m0/s1
• InChIKey: RMIBMMWCLFQCQC-RMVMIWLPSA-N
• XLogP: 1.35
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58751405) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CCC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RMIBMMWCLFQCQC-RMVMIWLPSA-N. The full InChI is InChI=1S/C32H52N6O7/c1-11-12-18(24(41)27(43)33-10)34-26(42)23-22-17(32(22,8)9)15-38(23)28(44)25(31(5,6)7)36-29(45)35-19(30(2,3)4)16-37-20(39)13-14-21(37)40/h17-19,22-23,25H,11-16H2,1-10H3,(H,33,43)(H,34,42)(H2,35,36,45)/t17-,18?,19+,22-,23-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 632.80 g/mol, XLogP of 1.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58751405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).