tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

C32H44N6O6 — CID 166105939

About tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 166105939) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
• PubChem CID: 166105939
• Molecular Formula: C32H44N6O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.33
• IUPAC Name: tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
• SMILES: [H]/N=C/C(=O)CC[C@H](NC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)CNC(=O)C12CCN(CC1)CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44N6O6/c1-31(2,3)44-29(42)24(10-9-22(39)18-33)36-28(41)25(17-21-20-37(4)26-8-6-5-7-23(21)26)35-27(40)19-34-30(43)32-11-14-38(15-12-32)16-13-32/h5-8,18,20,24-25,33H,9-17,19H2,1-4H3,(H,34,43)(H,35,40)(H,36,41)/b33-18+/t24-,25?/m0/s1
• InChIKey: DEOZTGOKSQFMOJ-IIUIQCTDSA-N
• XLogP: 1.63
• TPSA: 162.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (CID 166105939) is tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)CNC(=O)C12CCN(CC1)CC2)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?

The InChIKey is DEOZTGOKSQFMOJ-IIUIQCTDSA-N. The full InChI is InChI=1S/C32H44N6O6/c1-31(2,3)44-29(42)24(10-9-22(39)18-33)36-28(41)25(17-21-20-37(4)26-8-6-5-7-23(21)26)35-27(40)19-34-30(43)32-11-14-38(15-12-32)16-13-32/h5-8,18,20,24-25,33H,9-17,19H2,1-4H3,(H,34,43)(H,35,40)(H,36,41)/b33-18+/t24-,25?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?

tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 608.74 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 166105939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).