2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate

C33H36N5O7S- — CID 136617612

About 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate

2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate (PubChem CID 136617612) has the molecular formula C33H36N5O7S- and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate.

Molecular Properties

• Compound Name: 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate
• PubChem CID: 136617612
• Molecular Formula: C33H36N5O7S-
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.23
• IUPAC Name: 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate
• SMILES: CN(Cc1cc(NC(=O)CCCc2ccc(C(C=O)Nc3ccc4nc[nH]c(=O)c4c3)cc2)ccc1S(=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H37N5O7S/c1-33(2,3)45-32(42)38(4)18-23-16-24(13-15-29(23)46(43)44)37-30(40)7-5-6-21-8-10-22(11-9-21)28(19-39)36-25-12-14-27-26(17-25)31(41)35-20-34-27/h8-17,19-20,28,36H,5-7,18H2,1-4H3,(H,37,40)(H,43,44)(H,34,35,41)/p-1
• InChIKey: ZSIYMRUKQHHCQJ-UHFFFAOYSA-M
• XLogP: 4.84
• TPSA: 173.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate?

The IUPAC name of 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate (CID 136617612) is 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate.

What is the SMILES notation for 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate?

The canonical SMILES for 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate is CN(Cc1cc(NC(=O)CCCc2ccc(C(C=O)Nc3ccc4nc[nH]c(=O)c4c3)cc2)ccc1S(=O)[O-])C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate?

The InChIKey is ZSIYMRUKQHHCQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H37N5O7S/c1-33(2,3)45-32(42)38(4)18-23-16-24(13-15-29(23)46(43)44)37-30(40)7-5-6-21-8-10-22(11-9-21)28(19-39)36-25-12-14-27-26(17-25)31(41)35-20-34-27/h8-17,19-20,28,36H,5-7,18H2,1-4H3,(H,37,40)(H,43,44)(H,34,35,41)/p-1.

What are the key properties of 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate?

2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate has a molecular weight of 646.75 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate is sourced from PubChem (CID 136617612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).