ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C31H49IN4O8 — CID 44520089

About ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 44520089) has the molecular formula C31H49IN4O8 and a molecular weight of 732.66 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 44520089
• Molecular Formula: C31H49IN4O8
• Molecular Weight: 732.66 g/mol
• Exact Mass: 732.26
• IUPAC Name: ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)NC(CCCCNC(=O)Nc1cccc(I)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H49IN4O8/c1-29(2,3)42-24(37)17-16-23(26(39)44-31(7,8)9)36-28(41)35-22(25(38)43-30(4,5)6)15-10-11-18-33-27(40)34-21-14-12-13-20(32)19-21/h12-14,19,22-23H,10-11,15-18H2,1-9H3,(H2,33,34,40)(H2,35,36,41)/t22?,23-/m0/s1
• InChIKey: LULSBLPITLPFDQ-WCSIJFPASA-N
• XLogP: 5.42
• TPSA: 161.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 44520089) is ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)NC(CCCCNC(=O)Nc1cccc(I)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is LULSBLPITLPFDQ-WCSIJFPASA-N. The full InChI is InChI=1S/C31H49IN4O8/c1-29(2,3)42-24(37)17-16-23(26(39)44-31(7,8)9)36-28(41)35-22(25(38)43-30(4,5)6)15-10-11-18-33-27(40)34-21-14-12-13-20(32)19-21/h12-14,19,22-23H,10-11,15-18H2,1-9H3,(H2,33,34,40)(H2,35,36,41)/t22?,23-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 732.66 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 44520089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).