[(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate

C36H57N5O8 — CID 58818574

About [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate

[(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate (PubChem CID 58818574) has the molecular formula C36H57N5O8 and a molecular weight of 687.88 g/mol. Its IUPAC name is [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate.

Molecular Properties

• Compound Name: [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate
• PubChem CID: 58818574
• Molecular Formula: C36H57N5O8
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.42
• IUPAC Name: [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)OCC1CC1)C1CCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H57N5O8/c1-8-12-24(28(42)31(44)37-17-9-2)38-30(43)27-26-23(36(26,6)7)18-41(27)32(45)29(35(3,4)5)40-33(46)39-25(22-13-10-11-14-22)20-49-34(47)48-19-21-15-16-21/h9,21-27,29H,2,8,10-20H2,1,3-7H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24?,25+,26-,27-,29+/m0/s1
• InChIKey: UBQYZLYOSZVGCO-CDTBGYEQSA-N
• XLogP: 3.46
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate?

The IUPAC name of [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate (CID 58818574) is [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate.

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

The canonical SMILES for [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)OCC1CC1)C1CCCC1)C(C)(C)C)C2(C)C.

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

The InChIKey is UBQYZLYOSZVGCO-CDTBGYEQSA-N. The full InChI is InChI=1S/C36H57N5O8/c1-8-12-24(28(42)31(44)37-17-9-2)38-30(43)27-26-23(36(26,6)7)18-41(27)32(45)29(35(3,4)5)40-33(46)39-25(22-13-10-11-14-22)20-49-34(47)48-19-21-15-16-21/h9,21-27,29H,2,8,10-20H2,1,3-7H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24?,25+,26-,27-,29+/m0/s1.

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

[(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate has a molecular weight of 687.88 g/mol, XLogP of 3.46, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-cyclopentyl-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate is sourced from PubChem (CID 58818574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).