tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

C37H61N5O7 — CID 58845880

About tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 58845880) has the molecular formula C37H61N5O7 and a molecular weight of 687.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 58845880
• Molecular Formula: C37H61N5O7
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.46
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C37H61N5O7/c1-11-13-19-24(28(43)31(45)38-20-12-2)39-30(44)27-25-23(37(25,9)10)21-42(27)32(46)26(22-17-15-14-16-18-22)40-34(48)41-29(35(3,4)5)33(47)49-36(6,7)8/h12,22-27,29H,2,11,13-21H2,1,3-10H3,(H,38,45)(H,39,44)(H2,40,41,48)/t23-,24?,25-,26-,27-,29+/m0/s1
• InChIKey: SCXBDQHJPODPDP-AAPZEHARSA-N
• XLogP: 4.02
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.92
LogP ≤ 5	4.02
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-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 58845880) is tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is SCXBDQHJPODPDP-AAPZEHARSA-N. The full InChI is InChI=1S/C37H61N5O7/c1-11-13-19-24(28(43)31(45)38-20-12-2)39-30(44)27-25-23(37(25,9)10)21-42(27)32(46)26(22-17-15-14-16-18-22)40-34(48)41-29(35(3,4)5)33(47)49-36(6,7)8/h12,22-27,29H,2,11,13-21H2,1,3-10H3,(H,38,45)(H,39,44)(H2,40,41,48)/t23-,24?,25-,26-,27-,29+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 687.92 g/mol, XLogP of 4.02, 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-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 58845880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).