tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate

C34H46N8O6S3 — CID 145168251

About tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate (PubChem CID 145168251) has the molecular formula C34H46N8O6S3 and a molecular weight of 758.99 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate
• PubChem CID: 145168251
• Molecular Formula: C34H46N8O6S3
• Molecular Weight: 758.99 g/mol
• Exact Mass: 758.27
• IUPAC Name: tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CC(=O)/N=C(\N)SC(N)CCSCCc2nnc(NC(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)s2)cc1
• InChI: InChI=1S/C34H46N8O6S3/c1-33(2,3)47-31(45)37-23-11-7-21(8-12-23)19-26(43)39-29(36)50-25(35)15-17-49-18-16-28-41-42-30(51-28)40-27(44)20-22-9-13-24(14-10-22)38-32(46)48-34(4,5)6/h7-14,25H,15-20,35H2,1-6H3,(H,37,45)(H,38,46)(H2,36,39,43)(H,40,42,44)
• InChIKey: UQHSHDVNCVQUHL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 213.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.99
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate (CID 145168251) is tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CC(=O)/N=C(\N)SC(N)CCSCCc2nnc(NC(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)s2)cc1.

What is the InChIKey of tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate?

The InChIKey is UQHSHDVNCVQUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O6S3/c1-33(2,3)47-31(45)37-23-11-7-21(8-12-23)19-26(43)39-29(36)50-25(35)15-17-49-18-16-28-41-42-30(51-28)40-27(44)20-22-9-13-24(14-10-22)38-32(46)48-34(4,5)6/h7-14,25H,15-20,35H2,1-6H3,(H,37,45)(H,38,46)(H2,36,39,43)(H,40,42,44).

What are the key properties of tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate?

tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 758.99 g/mol, XLogP of 6.18, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[[amino-[1-amino-3-[2-[5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propyl]sulfanylmethylidene]amino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 145168251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).