tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

C27H49N5O7 — CID 71614402

IUPACtert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
SMILESCC(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H49N5O7/c1-15(2)17(28-16(3)33)18(34)29-24(7,8)19(35)30-25(9,10)20(36)31-26(11,12)21(37)32-27(13,14)22(38)39-23(4,5)6/h15,17H,1-14H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t17-/m0/s1
InChIKeyCLBWIUNWBDOJCX-KRWDZBQOSA-N
MW555.72 g/mol
LogP1.07
Rot. Bonds11

About tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (PubChem CID 71614402) has the molecular formula C27H49N5O7 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
PubChem CID71614402
Molecular FormulaC27H49N5O7
Molecular Weight555.72 g/mol
Exact Mass555.36
IUPAC Nametert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
SMILESCC(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H49N5O7/c1-15(2)17(28-16(3)33)18(34)29-24(7,8)19(35)30-25(9,10)20(36)31-26(11,12)21(37)32-27(13,14)22(38)39-23(4,5)6/h15,17H,1-14H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t17-/m0/s1
InChIKeyCLBWIUNWBDOJCX-KRWDZBQOSA-N
XLogP1.07
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
CID 10649464
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
methyl 2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
CID 10482842
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
tert-butyl 2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoate
CID 15689538
3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 64672861
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 134825774
4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
CID 62041552
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467424
2-acetamido-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylbutanamide
CID 114010724
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (CID 71614402) is tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is CC(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The InChIKey is CLBWIUNWBDOJCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H49N5O7/c1-15(2)17(28-16(3)33)18(34)29-24(7,8)19(35)30-25(9,10)20(36)31-26(11,12)21(37)32-27(13,14)22(38)39-23(4,5)6/h15,17H,1-14H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t17-/m0/s1.
What are the key properties of tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate has a molecular weight of 555.72 g/mol, XLogP of 1.07, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 71614402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).