methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C30H34N4O5S — CID 123431024

About methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 123431024) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 123431024
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N(CC(=O)OC)C(=O)OC(C)(C)C)s2)ccc1OC(C)C
• InChI: InChI=1S/C30H34N4O5S/c1-18(2)38-25-15-14-19(16-23(25)31-6)27-32-33-28(40-27)22-12-8-11-21-20(22)10-9-13-24(21)34(17-26(35)37-7)29(36)39-30(3,4)5/h8,11-12,14-16,18,24H,9-10,13,17H2,1-5,7H3/t24-/m1/s1
• InChIKey: FSAKVIIWENZOPB-XMMPIXPASA-N
• XLogP: 7.00
• TPSA: 95.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 123431024) is methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N(CC(=O)OC)C(=O)OC(C)(C)C)s2)ccc1OC(C)C.

What is the InChIKey of methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is FSAKVIIWENZOPB-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-18(2)38-25-15-14-19(16-23(25)31-6)27-32-33-28(40-27)22-12-8-11-21-20(22)10-9-13-24(21)34(17-26(35)37-7)29(36)39-30(3,4)5/h8,11-12,14-16,18,24H,9-10,13,17H2,1-5,7H3/t24-/m1/s1.

What are the key properties of methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 562.69 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 123431024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).