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

C32H53N5O6 — CID 58846335

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58846335) has the molecular formula C32H53N5O6 and a molecular weight of 603.81 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58846335
• Molecular Formula: C32H53N5O6
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.40
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@@H](CC(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C32H53N5O6/c1-16(2)19(14-21(38)30(3,4)5)35-29(43)36-25(31(6,7)8)28(42)37-15-18-22(32(18,9)10)23(37)27(41)34-20(13-17-11-12-17)24(39)26(33)40/h16-20,22-23,25H,11-15H2,1-10H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t18-,19+,20?,22-,23-,25+/m0/s1
• InChIKey: LEKCMOMIIVWINT-JXVFCFHYSA-N
• XLogP: 2.55
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	2.55
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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58846335) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](CC(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

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

The InChIKey is LEKCMOMIIVWINT-JXVFCFHYSA-N. The full InChI is InChI=1S/C32H53N5O6/c1-16(2)19(14-21(38)30(3,4)5)35-29(43)36-25(31(6,7)8)28(42)37-15-18-22(32(18,9)10)23(37)27(41)34-20(13-17-11-12-17)24(39)26(33)40/h16-20,22-23,25H,11-15H2,1-10H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t18-,19+,20?,22-,23-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 603.81 g/mol, XLogP of 2.55, 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)-3,3-dimethyl-2-[[(3R)-2,6,6-trimethyl-5-oxoheptan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58846335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).