(1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H52N6O5 — CID 58846319

About (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58846319) has the molecular formula C34H52N6O5 and a molecular weight of 624.83 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58846319
• Molecular Formula: C34H52N6O5
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.40
• IUPAC Name: (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(Cc3ccccn3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C34H52N6O5/c1-7-8-15-23(26(41)28(35)42)37-29(43)25-24-22(33(24,5)6)20-40(25)30(44)27(32(2,3)4)38-31(45)39-34(16-11-9-12-17-34)19-21-14-10-13-18-36-21/h10,13-14,18,22-25,27H,7-9,11-12,15-17,19-20H2,1-6H3,(H2,35,42)(H,37,43)(H2,38,39,45)/t22-,23?,24-,25-,27+/m0/s1
• InChIKey: ZIMKEWNRHGLRQL-VJFXSFEUSA-N
• XLogP: 3.25
• TPSA: 163.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	3.25
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-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58846319) is (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(Cc3ccccn3)CCCCC1)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-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ZIMKEWNRHGLRQL-VJFXSFEUSA-N. The full InChI is InChI=1S/C34H52N6O5/c1-7-8-15-23(26(41)28(35)42)37-29(43)25-24-22(33(24,5)6)20-40(25)30(44)27(32(2,3)4)38-31(45)39-34(16-11-9-12-17-34)19-21-14-10-13-18-36-21/h10,13-14,18,22-25,27H,7-9,11-12,15-17,19-20H2,1-6H3,(H2,35,42)(H,37,43)(H2,38,39,45)/t22-,23?,24-,25-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 624.83 g/mol, XLogP of 3.25, 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-(1-amino-1,2-dioxoheptan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58846319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).