methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate

C32H29N5O6S — CID 58284302

About methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate

methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate (PubChem CID 58284302) has the molecular formula C32H29N5O6S and a molecular weight of 611.68 g/mol. Its IUPAC name is methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate
• PubChem CID: 58284302
• Molecular Formula: C32H29N5O6S
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.18
• IUPAC Name: methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(C(=O)OC)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1
• InChI: InChI=1S/C32H29N5O6S/c1-18-25(36-29(42-18)20-6-8-21(9-7-20)31(38)39-5)17-44-30-24(14-33)26(27(35-4)28(34)37-30)19-10-12-22(13-11-19)40-15-23-16-41-32(2,3)43-23/h6-13,23H,15-17H2,1-3,5H3,(H2,34,37)/t23-/m1/s1
• InChIKey: AHAHCZXQPKZYBB-HSZRJFAPSA-N
• XLogP: 6.33
• TPSA: 147.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

The IUPAC name of methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate (CID 58284302) is methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate.

What is the SMILES notation for methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

The canonical SMILES for methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(C(=O)OC)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1.

What is the InChIKey of methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

The InChIKey is AHAHCZXQPKZYBB-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H29N5O6S/c1-18-25(36-29(42-18)20-6-8-21(9-7-20)31(38)39-5)17-44-30-24(14-33)26(27(35-4)28(34)37-30)19-10-12-22(13-11-19)40-15-23-16-41-32(2,3)43-23/h6-13,23H,15-17H2,1-3,5H3,(H2,34,37)/t23-/m1/s1.

What are the key properties of methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate has a molecular weight of 611.68 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 58284302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).