tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate

C29H33N7O4S2 — CID 127052437

IUPACtert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIInChI=1S/C29H33N7O4S2/c1-29(2,3)40-28(39)30-21-15-13-20(14-16-21)18-23(38)32-27-36-34-25(42-27)12-8-7-11-24-33-35-26(41-24)31-22(37)17-19-9-5-4-6-10-19/h4-6,9-10,13-16H,7-8,11-12,17-18H2,1-3H3,(H,30,39)(H,31,35,37)(H,32,36,38)
InChIKeyHYNWCKREKGMWTK-UHFFFAOYSA-N
MW607.76 g/mol
LogP5.66
Rot. Bonds12

About tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate (PubChem CID 127052437) has the molecular formula C29H33N7O4S2 and a molecular weight of 607.76 g/mol. Its IUPAC name is tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate
PubChem CID127052437
Molecular FormulaC29H33N7O4S2
Molecular Weight607.76 g/mol
Exact Mass607.20
IUPAC Nametert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIInChI=1S/C29H33N7O4S2/c1-29(2,3)40-28(39)30-21-15-13-20(14-16-21)18-23(38)32-27-36-34-25(42-27)12-8-7-11-24-33-35-26(41-24)31-22(37)17-19-9-5-4-6-10-19/h4-6,9-10,13-16H,7-8,11-12,17-18H2,1-3H3,(H,30,39)(H,31,35,37)(H,32,36,38)
InChIKeyHYNWCKREKGMWTK-UHFFFAOYSA-N
XLogP5.66
TPSA148.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate (CID 127052437) is tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate?
The InChIKey is HYNWCKREKGMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4S2/c1-29(2,3)40-28(39)30-21-15-13-20(14-16-21)18-23(38)32-27-36-34-25(42-27)12-8-7-11-24-33-35-26(41-24)31-22(37)17-19-9-5-4-6-10-19/h4-6,9-10,13-16H,7-8,11-12,17-18H2,1-3H3,(H,30,39)(H,31,35,37)(H,32,36,38).
What are the key properties of tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate has a molecular weight of 607.76 g/mol, XLogP of 5.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-oxo-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 127052437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).