tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate

C33H46IN5O9S — CID 67428891

About tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate

tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate (PubChem CID 67428891) has the molecular formula C33H46IN5O9S and a molecular weight of 815.73 g/mol. Its IUPAC name is tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate
• PubChem CID: 67428891
• Molecular Formula: C33H46IN5O9S
• Molecular Weight: 815.73 g/mol
• Exact Mass: 815.21
• IUPAC Name: tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate
• SMILES: CC(C)(C)OC(=O)C(CCCCNC(=O)c1cccc(I)c1)NC(=O)NC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46IN5O9S/c1-32(2,3)47-29(42)25(12-7-8-19-36-28(41)21-10-9-11-22(34)20-21)38-31(44)39-26(30(43)48-33(4,5)6)17-18-27(40)37-23-13-15-24(16-14-23)49(35,45)46/h9-11,13-16,20,25-26H,7-8,12,17-19H2,1-6H3,(H,36,41)(H,37,40)(H2,35,45,46)(H2,38,39,44)
• InChIKey: HSQCTDRKCUCHHH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 212.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	815.73
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate?

The IUPAC name of tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate (CID 67428891) is tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate.

What is the SMILES notation for tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate?

The canonical SMILES for tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate is CC(C)(C)OC(=O)C(CCCCNC(=O)c1cccc(I)c1)NC(=O)NC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate?

The InChIKey is HSQCTDRKCUCHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46IN5O9S/c1-32(2,3)47-29(42)25(12-7-8-19-36-28(41)21-10-9-11-22(34)20-21)38-31(44)39-26(30(43)48-33(4,5)6)17-18-27(40)37-23-13-15-24(16-14-23)49(35,45)46/h9-11,13-16,20,25-26H,7-8,12,17-19H2,1-6H3,(H,36,41)(H,37,40)(H2,35,45,46)(H2,38,39,44).

What are the key properties of tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate?

tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate has a molecular weight of 815.73 g/mol, XLogP of 3.98, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate is sourced from PubChem (CID 67428891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).