[3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid

C30H34N8O6S3 — CID 118374285

About [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid

[3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid (PubChem CID 118374285) has the molecular formula C30H34N8O6S3 and a molecular weight of 698.85 g/mol. Its IUPAC name is [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid
• PubChem CID: 118374285
• Molecular Formula: C30H34N8O6S3
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.18
• IUPAC Name: [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(NC(=O)O)c4)s3)s2)c1
• InChI: InChI=1S/C30H34N8O6S3/c1-30(2,3)44-29(43)32-21-9-5-7-19(15-21)17-23(40)34-27-38-36-25(47-27)11-13-45-12-10-24-35-37-26(46-24)33-22(39)16-18-6-4-8-20(14-18)31-28(41)42/h4-9,14-15,31H,10-13,16-17H2,1-3H3,(H,32,43)(H,41,42)(H,33,37,39)(H,34,38,40)
• InChIKey: SIMQJYDXQMOWIW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 197.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid?

The IUPAC name of [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid (CID 118374285) is [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid.

What is the SMILES notation for [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid?

The canonical SMILES for [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid is CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(NC(=O)O)c4)s3)s2)c1.

What is the InChIKey of [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid?

The InChIKey is SIMQJYDXQMOWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O6S3/c1-30(2,3)44-29(43)32-21-9-5-7-19(15-21)17-23(40)34-27-38-36-25(47-27)11-13-45-12-10-24-35-37-26(46-24)33-22(39)16-18-6-4-8-20(14-18)31-28(41)42/h4-9,14-15,31H,10-13,16-17H2,1-3H3,(H,32,43)(H,41,42)(H,33,37,39)(H,34,38,40).

What are the key properties of [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid?

[3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid has a molecular weight of 698.85 g/mol, XLogP of 5.71, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[5-[2-[2-[5-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamic acid is sourced from PubChem (CID 118374285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).