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

C35H51N5O5S — CID 58846250

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

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58846250) has the molecular formula C35H51N5O5S and a molecular weight of 653.89 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58846250
• Molecular Formula: C35H51N5O5S
• Molecular Weight: 653.89 g/mol
• Exact Mass: 653.36
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(Cc4cccs4)CCCCC3)C3CCCCC3)C[C@@H]21
• InChI: InChI=1S/C35H51N5O5S/c1-34(2)24-20-40(28(26(24)34)31(43)37-25(18-21-13-14-21)29(41)30(36)42)32(44)27(22-10-5-3-6-11-22)38-33(45)39-35(15-7-4-8-16-35)19-23-12-9-17-46-23/h9,12,17,21-22,24-28H,3-8,10-11,13-16,18-20H2,1-2H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t24-,25?,26-,27-,28-/m0/s1
• InChIKey: MVEWXDOHPZWIAE-KWMIJKRVSA-N
• XLogP: 4.06
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.89
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58846250) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(Cc4cccs4)CCCCC3)C3CCCCC3)C[C@@H]21.

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

The InChIKey is MVEWXDOHPZWIAE-KWMIJKRVSA-N. The full InChI is InChI=1S/C35H51N5O5S/c1-34(2)24-20-40(28(26(24)34)31(43)37-25(18-21-13-14-21)29(41)30(36)42)32(44)27(22-10-5-3-6-11-22)38-33(45)39-35(15-7-4-8-16-35)19-23-12-9-17-46-23/h9,12,17,21-22,24-28H,3-8,10-11,13-16,18-20H2,1-2H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t24-,25?,26-,27-,28-/m0/s1.

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

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 653.89 g/mol, XLogP of 4.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58846250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).