tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate

C35H57N5O7 — CID 143362736

About tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate

tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate (PubChem CID 143362736) has the molecular formula C35H57N5O7 and a molecular weight of 659.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate
• PubChem CID: 143362736
• Molecular Formula: C35H57N5O7
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.43
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@H]2CC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C35H57N5O7/c1-9-11-17-25(28(41)30(43)36-18-10-2)38-29(42)27-23-19-35(7,8)24(23)20-40(27)31(44)26(22-15-13-12-14-16-22)39-33(46)37-21(3)32(45)47-34(4,5)6/h10,21-27H,2,9,11-20H2,1,3-8H3,(H,36,43)(H,38,42)(H2,37,39,46)/t21-,23-,24-,25?,26-,27-/m0/s1
• InChIKey: GPIGGHCWXBJUQU-DIHSNESOSA-N
• XLogP: 3.38
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	3.38
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 tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate (CID 143362736) is tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@H]2CC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C1CCCCC1.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate?

The InChIKey is GPIGGHCWXBJUQU-DIHSNESOSA-N. The full InChI is InChI=1S/C35H57N5O7/c1-9-11-17-25(28(41)30(43)36-18-10-2)38-29(42)27-23-19-35(7,8)24(23)20-40(27)31(44)26(22-15-13-12-14-16-22)39-33(46)37-21(3)32(45)47-34(4,5)6/h10,21-27H,2,9,11-20H2,1,3-8H3,(H,36,43)(H,38,42)(H2,37,39,46)/t21-,23-,24-,25?,26-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate?

tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate has a molecular weight of 659.87 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1S,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]carbamoylamino]propanoate is sourced from PubChem (CID 143362736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).