tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

C35H57N5O7 — CID 58846342

About tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 58846342) has the molecular formula C35H57N5O7 and a molecular weight of 659.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 58846342
• Molecular Formula: C35H57N5O7
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.43
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• 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](C(=O)OC(C)(C)C)C(C)(C)C)C1CCCC1)C2(C)C
• InChI: InChI=1S/C35H57N5O7/c1-11-15-22(26(41)29(43)36-18-12-2)37-28(42)25-23-21(35(23,9)10)19-40(25)30(44)24(20-16-13-14-17-20)38-32(46)39-27(33(3,4)5)31(45)47-34(6,7)8/h12,20-25,27H,2,11,13-19H2,1,3-10H3,(H,36,43)(H,37,42)(H2,38,39,46)/t21-,22?,23-,24-,25-,27+/m0/s1
• InChIKey: MGYNCXWVRVAPRZ-HFLYIMQVSA-N
• XLogP: 3.24
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	3.24
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-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 58846342) is tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate 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](C(=O)OC(C)(C)C)C(C)(C)C)C1CCCC1)C2(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is MGYNCXWVRVAPRZ-HFLYIMQVSA-N. The full InChI is InChI=1S/C35H57N5O7/c1-11-15-22(26(41)29(43)36-18-12-2)37-28(42)25-23-21(35(23,9)10)19-40(25)30(44)24(20-16-13-14-17-20)38-32(46)39-27(33(3,4)5)31(45)47-34(6,7)8/h12,20-25,27H,2,11,13-19H2,1,3-10H3,(H,36,43)(H,37,42)(H2,38,39,46)/t21-,22?,23-,24-,25-,27+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 659.87 g/mol, XLogP of 3.24, 13 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-cyclopentyl-2-[(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]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 58846342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).