(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H45N5O6 — CID 70333574

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70333574) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70333574
• Molecular Formula: C32H45N5O6
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.34
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccccc1)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C32H45N5O6/c1-9-15-33-27(40)21(38)16-34-28(41)24-22-20(32(22,7)8)17-37(24)29(42)26(31(4,5)6)36-30(43)35-23(18(2)3)25(39)19-13-11-10-12-14-19/h9-14,18,20,22-24,26H,1,15-17H2,2-8H3,(H,33,40)(H,34,41)(H2,35,36,43)/t20-,22-,23-,24-,26+/m0/s1
• InChIKey: LXODQABEZKBWGF-GPXGYFQOSA-N
• XLogP: 2.08
• TPSA: 153.78 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	595.74
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70333574) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccccc1)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LXODQABEZKBWGF-GPXGYFQOSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-9-15-33-27(40)21(38)16-34-28(41)24-22-20(32(22,7)8)17-37(24)29(42)26(31(4,5)6)36-30(43)35-23(18(2)3)25(39)19-13-11-10-12-14-19/h9-14,18,20,22-24,26H,1,15-17H2,2-8H3,(H,33,40)(H,34,41)(H2,35,36,43)/t20-,22-,23-,24-,26+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 595.74 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70333574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).