(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H57N7O6 — CID 89133571

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89133571) has the molecular formula C34H57N7O6 and a molecular weight of 659.87 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89133571
• Molecular Formula: C34H57N7O6
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.44
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H57N7O6/c1-12-15-35-28(44)25(42)21(13-2)36-27(43)24-23-20(34(23,9)10)18-41(24)29(45)26(33(6,7)8)38-30(46)37-22(32(3,4)5)19-40-17-14-16-39(11)31(40)47/h12,20-24,26H,1,13-19H2,2-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t20-,21?,22+,23-,24-,26+/m0/s1
• InChIKey: USZUQVOQRJYIFP-AIXDREQRSA-N
• XLogP: 2.12
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	2.12
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)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89133571) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C.

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

The InChIKey is USZUQVOQRJYIFP-AIXDREQRSA-N. The full InChI is InChI=1S/C34H57N7O6/c1-12-15-35-28(44)25(42)21(13-2)36-27(43)24-23-20(34(23,9)10)18-41(24)29(45)26(33(6,7)8)38-30(46)37-22(32(3,4)5)19-40-17-14-16-39(11)31(40)47/h12,20-24,26H,1,13-19H2,2-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t20-,21?,22+,23-,24-,26+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 659.87 g/mol, XLogP of 2.12, 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)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89133571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).