tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate

C27H52N4O4 — CID 176875086

IUPACtert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate
SMILESCN(C(C(=O)NC(CC(C)(C)C)C(=O)N1CCCC(C(=O)OC(C)(C)C)N1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H52N4O4/c1-24(2,3)17-19(28-21(32)20(25(4,5)6)30(13)26(7,8)9)22(33)31-16-14-15-18(29-31)23(34)35-27(10,11)12/h18-20,29H,14-17H2,1-13H3,(H,28,32)
InChIKeyNLDTVVOLBCGXSG-UHFFFAOYSA-N
MW496.74 g/mol
LogP3.89
Rot. Bonds6

About tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate

tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate (PubChem CID 176875086) has the molecular formula C27H52N4O4 and a molecular weight of 496.74 g/mol. Its IUPAC name is tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate
PubChem CID176875086
Molecular FormulaC27H52N4O4
Molecular Weight496.74 g/mol
Exact Mass496.40
IUPAC Nametert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate
SMILESCN(C(C(=O)NC(CC(C)(C)C)C(=O)N1CCCC(C(=O)OC(C)(C)C)N1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H52N4O4/c1-24(2,3)17-19(28-21(32)20(25(4,5)6)30(13)26(7,8)9)22(33)31-16-14-15-18(29-31)23(34)35-27(10,11)12/h18-20,29H,14-17H2,1-13H3,(H,28,32)
InChIKeyNLDTVVOLBCGXSG-UHFFFAOYSA-N
XLogP3.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-1-carboxylic acid
CID 56621612
methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123693599
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
CID 168856109
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3,3,4,4-tetramethylcyclopentyl)-5-tri(propan-2-yl)silyloxyphenyl]propanoyl]diazinane-3-carboxylate
CID 168856150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate?
The IUPAC name of tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate (CID 176875086) is tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate is CN(C(C(=O)NC(CC(C)(C)C)C(=O)N1CCCC(C(=O)OC(C)(C)C)N1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate?
The InChIKey is NLDTVVOLBCGXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4O4/c1-24(2,3)17-19(28-21(32)20(25(4,5)6)30(13)26(7,8)9)22(33)31-16-14-15-18(29-31)23(34)35-27(10,11)12/h18-20,29H,14-17H2,1-13H3,(H,28,32).
What are the key properties of tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate?
tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate has a molecular weight of 496.74 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[[2-[tert-butyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4,4-dimethylpentanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 176875086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).