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

C33H53N5O7S — CID 163660473

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

prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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 163660473) has the molecular formula C33H53N5O7S and a molecular weight of 663.88 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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: prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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: 163660473
• Molecular Formula: C33H53N5O7S
• Molecular Weight: 663.88 g/mol
• Exact Mass: 663.37
• IUPAC Name: prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCC=C)C(C)(C)C)C(C)(C)C)C2(C)C)SCCC
• InChI: InChI=1S/C33H53N5O7S/c1-12-15-34-26(41)22(39)27(46-17-14-3)37-25(40)21-20-19(33(20,10)11)18-38(21)28(42)23(31(4,5)6)35-30(44)36-24(32(7,8)9)29(43)45-16-13-2/h12-13,19-21,23-24,27H,1-2,14-18H2,3-11H3,(H,34,41)(H,37,40)(H2,35,36,44)/t19?,20-,21-,23+,24+,27?/m0/s1
• InChIKey: ITYOPTNHDADSAY-YBAKGPETSA-N
• XLogP: 2.78
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.88
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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 prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 163660473) is prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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 prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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 prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCC=C)C(C)(C)C)C(C)(C)C)C2(C)C)SCCC.

What is the InChIKey of prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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 ITYOPTNHDADSAY-YBAKGPETSA-N. The full InChI is InChI=1S/C33H53N5O7S/c1-12-15-34-26(41)22(39)27(46-17-14-3)37-25(40)21-20-19(33(20,10)11)18-38(21)28(42)23(31(4,5)6)35-30(44)36-24(32(7,8)9)29(43)45-16-13-2/h12-13,19-21,23-24,27H,1-2,14-18H2,3-11H3,(H,34,41)(H,37,40)(H2,35,36,44)/t19?,20-,21-,23+,24+,27?/m0/s1.

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

prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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 663.88 g/mol, XLogP of 2.78, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-2-[[(2S)-1-[(1R,2S)-2-[[2,3-dioxo-3-(prop-2-enylamino)-1-propylsulfanylpropyl]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 163660473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).