tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate

C24H35N3O3 — CID 130280624

IUPACtert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate
SMILESC=C(C)c1ccc(CC(C#N)NC(=O)CCCC[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35N3O3/c1-17(2)20-13-11-19(12-14-20)15-21(16-25)27-22(28)10-8-7-9-18(3)26-23(29)30-24(4,5)6/h11-14,18,21H,1,7-10,15H2,2-6H3,(H,26,29)(H,27,28)/t18-,21?/m0/s1
InChIKeySWHUCEHSWRBNQX-YMXDCFFPSA-N
MW413.56 g/mol
LogP4.74
Rot. Bonds10

About tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate

tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate (PubChem CID 130280624) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate
PubChem CID130280624
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Nametert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate
SMILESC=C(C)c1ccc(CC(C#N)NC(=O)CCCC[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35N3O3/c1-17(2)20-13-11-19(12-14-20)15-21(16-25)27-22(28)10-8-7-9-18(3)26-23(29)30-24(4,5)6/h11-14,18,21H,1,7-10,15H2,2-6H3,(H,26,29)(H,27,28)/t18-,21?/m0/s1
InChIKeySWHUCEHSWRBNQX-YMXDCFFPSA-N
XLogP4.74
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate
CID 89032365
tert-butyl N-[4-[4-(2-methylpropyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855091
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
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tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
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tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
CID 20674576
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate (CID 130280624) is tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate is C=C(C)c1ccc(CC(C#N)NC(=O)CCCC[C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate?
The InChIKey is SWHUCEHSWRBNQX-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-17(2)20-13-11-19(12-14-20)15-21(16-25)27-22(28)10-8-7-9-18(3)26-23(29)30-24(4,5)6/h11-14,18,21H,1,7-10,15H2,2-6H3,(H,26,29)(H,27,28)/t18-,21?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate has a molecular weight of 413.56 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 130280624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).