(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H49N7O7 — CID 58799699

About (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58799699) has the molecular formula C34H49N7O7 and a molecular weight of 667.81 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58799699
• Molecular Formula: C34H49N7O7
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.37
• IUPAC Name: (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-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)c3ccncc3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C34H49N7O7/c1-10-11-20(24(42)26(35)43)37-27(44)23-22-19(34(22,8)9)15-40(23)30(47)25(33(5,6)7)39-31(48)38-21(32(2,3)4)16-41-28(45)17-12-13-36-14-18(17)29(41)46/h12-14,19-23,25H,10-11,15-16H2,1-9H3,(H2,35,43)(H,37,44)(H2,38,39,48)/t19-,20?,21+,22-,23-,25+/m0/s1
• InChIKey: JLRCQDPZKBVXFI-JBVMYTQMSA-N
• XLogP: 1.63
• TPSA: 200.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58799699) is (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-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)c3ccncc3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JLRCQDPZKBVXFI-JBVMYTQMSA-N. The full InChI is InChI=1S/C34H49N7O7/c1-10-11-20(24(42)26(35)43)37-27(44)23-22-19(34(22,8)9)15-40(23)30(47)25(33(5,6)7)39-31(48)38-21(32(2,3)4)16-41-28(45)17-12-13-36-14-18(17)29(41)46/h12-14,19-23,25H,10-11,15-16H2,1-9H3,(H2,35,43)(H,37,44)(H2,38,39,48)/t19-,20?,21+,22-,23-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 667.81 g/mol, XLogP of 1.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58799699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).