2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C28H30N4O5S — CID 58367358

About 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 58367358) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 58367358
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@@H]4N(CC(=O)O)C(=O)OC(C)(C)C)s2)ccc1OC(C)C
• InChI: InChI=1S/C28H30N4O5S/c1-16(2)36-23-13-10-17(14-21(23)29-6)25-30-31-26(38-25)20-9-7-8-19-18(20)11-12-22(19)32(15-24(33)34)27(35)37-28(3,4)5/h7-10,13-14,16,22H,11-12,15H2,1-5H3,(H,33,34)/t22-/m0/s1
• InChIKey: LBOYRXZUPKSQAH-QFIPXVFZSA-N
• XLogP: 6.52
• TPSA: 106.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 58367358) is 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@@H]4N(CC(=O)O)C(=O)OC(C)(C)C)s2)ccc1OC(C)C.

What is the InChIKey of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is LBOYRXZUPKSQAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-16(2)36-23-13-10-17(14-21(23)29-6)25-30-31-26(38-25)20-9-7-8-19-18(20)11-12-22(19)32(15-24(33)34)27(35)37-28(3,4)5/h7-10,13-14,16,22H,11-12,15H2,1-5H3,(H,33,34)/t22-/m0/s1.

What are the key properties of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 534.64 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 58367358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).