benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C36H53N5O7 — CID 89244248

About benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 89244248) has the molecular formula C36H53N5O7 and a molecular weight of 667.85 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 89244248
• Molecular Formula: C36H53N5O7
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.39
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• 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](C(=O)OCc1ccccc1)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H53N5O7/c1-11-18-37-30(44)26(42)23(12-2)38-29(43)25-24-22(36(24,9)10)19-41(25)31(45)27(34(3,4)5)39-33(47)40-28(35(6,7)8)32(46)48-20-21-16-14-13-15-17-21/h11,13-17,22-25,27-28H,1,12,18-20H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,47)/t22-,23?,24-,25-,27+,28+/m0/s1
• InChIKey: JIVAJLITABJLPF-BDBCQXGFSA-N
• XLogP: 3.11
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 89244248) is benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate 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](C(=O)OCc1ccccc1)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is JIVAJLITABJLPF-BDBCQXGFSA-N. The full InChI is InChI=1S/C36H53N5O7/c1-11-18-37-30(44)26(42)23(12-2)38-29(43)25-24-22(36(24,9)10)19-41(25)31(45)27(34(3,4)5)39-33(47)40-28(35(6,7)8)32(46)48-20-21-16-14-13-15-17-21/h11,13-17,22-25,27-28H,1,12,18-20H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,47)/t22-,23?,24-,25-,27+,28+/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 667.85 g/mol, XLogP of 3.11, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 89244248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).