tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate

C39H65FN4O7 — CID 157150754

About tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate

tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate (PubChem CID 157150754) has the molecular formula C39H65FN4O7 and a molecular weight of 720.97 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
• PubChem CID: 157150754
• Molecular Formula: C39H65FN4O7
• Molecular Weight: 720.97 g/mol
• Exact Mass: 720.48
• IUPAC Name: tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](CC(=O)CCCCCN)Cc1ccc(F)cc1)C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C39H65FN4O7/c1-37(2,3)32(21-22-33(46)50-38(4,5)6)44-36(49)43-31(35(48)51-39(7,8)9)16-12-14-24-42-34(47)28(25-27-17-19-29(40)20-18-27)26-30(45)15-11-10-13-23-41/h17-20,28,31-32H,10-16,21-26,41H2,1-9H3,(H,42,47)(H2,43,44,49)/t28-,31+,32+/m1/s1
• InChIKey: OJIJHUDASQCJIT-DPFTZIENSA-N
• XLogP: 6.30
• TPSA: 165.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.97
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

The IUPAC name of tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate (CID 157150754) is tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

The canonical SMILES for tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](CC(=O)CCCCCN)Cc1ccc(F)cc1)C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

The InChIKey is OJIJHUDASQCJIT-DPFTZIENSA-N. The full InChI is InChI=1S/C39H65FN4O7/c1-37(2,3)32(21-22-33(46)50-38(4,5)6)44-36(49)43-31(35(48)51-39(7,8)9)16-12-14-24-42-34(47)28(25-27-17-19-29(40)20-18-27)26-30(45)15-11-10-13-23-41/h17-20,28,31-32H,10-16,21-26,41H2,1-9H3,(H,42,47)(H2,43,44,49)/t28-,31+,32+/m1/s1.

What are the key properties of tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate has a molecular weight of 720.97 g/mol, XLogP of 6.30, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate is sourced from PubChem (CID 157150754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).