methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate

C27H36INO7 — CID 58036858

About methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate

methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate (PubChem CID 58036858) has the molecular formula C27H36INO7 and a molecular weight of 613.49 g/mol. Its IUPAC name is methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate
• PubChem CID: 58036858
• Molecular Formula: C27H36INO7
• Molecular Weight: 613.49 g/mol
• Exact Mass: 613.15
• IUPAC Name: methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate
• SMILES: COC(=O)C(Cc1cc(OC)c(C)cc1I(C)c1ccc(C)cc1)N(C(=O)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36INO7/c1-17-10-12-20(13-11-17)28(6)21-14-18(2)23(33-7)16-19(21)15-22(24(30)34-8)29(25(31)35-9)26(32)36-27(3,4)5/h10-14,16,22H,15H2,1-9H3
• InChIKey: KBRCDHVIZHCJFJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate?

The IUPAC name of methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate (CID 58036858) is methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate.

What is the SMILES notation for methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate?

The canonical SMILES for methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate is COC(=O)C(Cc1cc(OC)c(C)cc1I(C)c1ccc(C)cc1)N(C(=O)OC)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate?

The InChIKey is KBRCDHVIZHCJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36INO7/c1-17-10-12-20(13-11-17)28(6)21-14-18(2)23(33-7)16-19(21)15-22(24(30)34-8)29(25(31)35-9)26(32)36-27(3,4)5/h10-14,16,22H,15H2,1-9H3.

What are the key properties of methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate?

methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate has a molecular weight of 613.49 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate is sourced from PubChem (CID 58036858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).