(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H51N5O8S — CID 143352199

About (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143352199) has the molecular formula C34H51N5O8S and a molecular weight of 689.88 g/mol. Its IUPAC name is (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143352199
• Molecular Formula: C34H51N5O8S
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.35
• IUPAC Name: (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cc1occc1S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2C[C@@H]3C([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C34H51N5O8S/c1-19-23(12-15-47-19)48(45,46)18-34(13-8-7-9-14-34)38-31(44)37-27(32(2,3)4)30(43)39-17-21-24(33(21,5)6)25(39)29(42)36-22(16-20-10-11-20)26(40)28(35)41/h12,15,20-22,24-25,27H,7-11,13-14,16-18H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t21-,22?,24?,25+,27-/m1/s1
• InChIKey: KODYHCDROVMSIL-SIDOSKAZSA-N
• XLogP: 2.60
• TPSA: 197.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	2.60
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,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143352199) is (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1occc1S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2C[C@@H]3C([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1.

What is the InChIKey of (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KODYHCDROVMSIL-SIDOSKAZSA-N. The full InChI is InChI=1S/C34H51N5O8S/c1-19-23(12-15-47-19)48(45,46)18-34(13-8-7-9-14-34)38-31(44)37-27(32(2,3)4)30(43)39-17-21-24(33(21,5)6)25(39)29(42)36-22(16-20-10-11-20)26(40)28(35)41/h12,15,20-22,24-25,27H,7-11,13-14,16-18H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t21-,22?,24?,25+,27-/m1/s1.

What are the key properties of (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 689.88 g/mol, XLogP of 2.60, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143352199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).