tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

C33H55N5O7 — CID 58705569

About tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (PubChem CID 58705569) has the molecular formula C33H55N5O7 and a molecular weight of 633.83 g/mol. Its IUPAC name is tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• PubChem CID: 58705569
• Molecular Formula: C33H55N5O7
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.41
• IUPAC Name: tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• SMILES: C=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H55N5O7/c1-13-14-15-20(24(40)27(42)34-17-16-21(39)45-32(8,9)10)35-26(41)23-22-19(33(22,11)12)18-38(23)28(43)25(30(2,3)4)36-29(44)37-31(5,6)7/h13,19-20,22-23,25H,1,14-18H2,2-12H3,(H,34,42)(H,35,41)(H2,36,37,44)/t19-,20-,22-,23-,25+/m0/s1
• InChIKey: QIKQCFJRPORUTE-AKNSVXHUSA-N
• XLogP: 2.85
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	2.85
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 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (CID 58705569) is tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is C=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The InChIKey is QIKQCFJRPORUTE-AKNSVXHUSA-N. The full InChI is InChI=1S/C33H55N5O7/c1-13-14-15-20(24(40)27(42)34-17-16-21(39)45-32(8,9)10)35-26(41)23-22-19(33(22,11)12)18-38(23)28(43)25(30(2,3)4)36-29(44)37-31(5,6)7/h13,19-20,22-23,25H,1,14-18H2,2-12H3,(H,34,42)(H,35,41)(H2,36,37,44)/t19-,20-,22-,23-,25+/m0/s1.

What are the key properties of tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate has a molecular weight of 633.83 g/mol, XLogP of 2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is sourced from PubChem (CID 58705569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).