(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H51N5O8S — CID 70321344

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70321344) has the molecular formula C34H51N5O8S and a molecular weight of 689.88 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70321344
• Molecular Formula: C34H51N5O8S
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.35
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)Cc4ccco4)CCCCC3)C(C)(C)C)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)C21
• InChI: InChI=1S/C34H51N5O8S/c1-32(2,3)27(37-31(44)38-34(13-7-6-8-14-34)19-48(45,46)18-21-10-9-15-47-21)30(43)39-17-22-24(33(22,4)5)25(39)29(42)36-23(16-20-11-12-20)26(40)28(35)41/h9-10,15,20,22-25,27H,6-8,11-14,16-19H2,1-5H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22?,23?,24?,25-,27+/m0/s1
• InChIKey: DBBVYHVXEKDFHI-QYNXPWQOSA-N
• XLogP: 2.43
• TPSA: 197.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70321344) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)Cc4ccco4)CCCCC3)C(C)(C)C)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)C21.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DBBVYHVXEKDFHI-QYNXPWQOSA-N. The full InChI is InChI=1S/C34H51N5O8S/c1-32(2,3)27(37-31(44)38-34(13-7-6-8-14-34)19-48(45,46)18-21-10-9-15-47-21)30(43)39-17-22-24(33(22,4)5)25(39)29(42)36-23(16-20-11-12-20)26(40)28(35)41/h9-10,15,20,22-25,27H,6-8,11-14,16-19H2,1-5H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22?,23?,24?,25-,27+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 689.88 g/mol, XLogP of 2.43, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70321344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).