tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate

C28H32N4O7S — CID 170754721

IUPACtert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)CC4(NC(=O)OC(C)(C)C)CCS(=O)(=O)C4)cc3)cc21
InChIInChI=1S/C28H32N4O7S/c1-27(2,3)39-25(34)31-28(11-12-40(36,37)17-28)15-24(33)30-21(16-29)13-18-5-7-19(8-6-18)20-9-10-23-22(14-20)32(4)26(35)38-23/h5-10,14,21H,11-13,15,17H2,1-4H3,(H,30,33)(H,31,34)/t21-,28?/m0/s1
InChIKeyIXWYOZBNWNJDNM-QDLLFRBVSA-N
MW568.65 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate

tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 170754721) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
PubChem CID170754721
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Nametert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)CC4(NC(=O)OC(C)(C)C)CCS(=O)(=O)C4)cc3)cc21
InChIInChI=1S/C28H32N4O7S/c1-27(2,3)39-25(34)31-28(11-12-40(36,37)17-28)15-24(33)30-21(16-29)13-18-5-7-19(8-6-18)20-9-10-23-22(14-20)32(4)26(35)38-23/h5-10,14,21H,11-13,15,17H2,1-4H3,(H,30,33)(H,31,34)/t21-,28?/m0/s1
InChIKeyIXWYOZBNWNJDNM-QDLLFRBVSA-N
XLogP2.82
TPSA160.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 170754175
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176948224
tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate
CID 177200827
tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate
CID 118260123
tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 59568629
(6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide
CID 163209500
ethane;3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-2-(methylsulfanylamino)propanenitrile
CID 170754542
N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide
CID 170754131
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-morpholin-3-ylacetamide
CID 170754102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate (CID 170754721) is tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)CC4(NC(=O)OC(C)(C)C)CCS(=O)(=O)C4)cc3)cc21.
What is the InChIKey of tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is IXWYOZBNWNJDNM-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-27(2,3)39-25(34)31-28(11-12-40(36,37)17-28)15-24(33)30-21(16-29)13-18-5-7-19(8-6-18)20-9-10-23-22(14-20)32(4)26(35)38-23/h5-10,14,21H,11-13,15,17H2,1-4H3,(H,30,33)(H,31,34)/t21-,28?/m0/s1.
What are the key properties of tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate?
tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 170754721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).