tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H29N3O4S — CID 108757655

IUPACtert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)34-26(32)29-21(15-16-35-4)24(31)30-25-20(17-28)22(18-11-7-5-8-12-18)23(33-25)19-13-9-6-10-14-19/h5-14,21H,15-16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyGMNICQRWKGDOGP-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.07
Rot. Bonds8

About tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 108757655) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID108757655
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Nametert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)34-26(32)29-21(15-16-35-4)24(31)30-25-20(17-28)22(18-11-7-5-8-12-18)23(33-25)19-13-9-6-10-14-19/h5-14,21H,15-16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyGMNICQRWKGDOGP-UHFFFAOYSA-N
XLogP6.07
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108762880
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-phenylsulfanylacetamide
CID 2234351
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate
CID 108751752
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 108757655) is tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GMNICQRWKGDOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-27(2,3)34-26(32)29-21(15-16-35-4)24(31)30-25-20(17-28)22(18-11-7-5-8-12-18)23(33-25)19-13-9-6-10-14-19/h5-14,21H,15-16H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 491.61 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 108757655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).