tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate

C35H50N8O6S3 — CID 123705829

About tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate (PubChem CID 123705829) has the molecular formula C35H50N8O6S3 and a molecular weight of 775.04 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate
• PubChem CID: 123705829
• Molecular Formula: C35H50N8O6S3
• Molecular Weight: 775.04 g/mol
• Exact Mass: 774.30
• IUPAC Name: tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate
• SMILES: CNC(NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)SC(N)CCSCCc1nnc(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)s1
• InChI: InChI=1S/C35H50N8O6S3/c1-34(2,3)48-32(46)38-24-12-8-22(9-13-24)20-27(44)40-30(37-7)51-26(36)16-18-50-19-17-29-42-43-31(52-29)41-28(45)21-23-10-14-25(15-11-23)39-33(47)49-35(4,5)6/h8-15,26,30,37H,16-21,36H2,1-7H3,(H,38,46)(H,39,47)(H,40,44)(H,41,43,45)
• InChIKey: LIMYZDSDFQHDIS-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 198.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	775.04
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate (CID 123705829) is tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate is CNC(NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)SC(N)CCSCCc1nnc(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)s1.

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

The InChIKey is LIMYZDSDFQHDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N8O6S3/c1-34(2,3)48-32(46)38-24-12-8-22(9-13-24)20-27(44)40-30(37-7)51-26(36)16-18-50-19-17-29-42-43-31(52-29)41-28(45)21-23-10-14-25(15-11-23)39-33(47)49-35(4,5)6/h8-15,26,30,37H,16-21,36H2,1-7H3,(H,38,46)(H,39,47)(H,40,44)(H,41,43,45).

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

tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 775.04 g/mol, XLogP of 5.96, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[[5-[2-[3-amino-3-[methylamino-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 123705829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).