tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate

C25H44N4O9S — CID 134322909

IUPACtert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H44N4O9S/c1-15(2)20(29-21(32)16(3)27-23(34)38-25(7,8)9)22(33)26-14-18(30)28-17(11-12-39(10,35)36)13-19(31)37-24(4,5)6/h11-12,15-17,20H,13-14H2,1-10H3,(H,26,33)(H,27,34)(H,28,30)(H,29,32)/b12-11+/t16-,17?,20-/m0/s1
InChIKeyRXEZDTYAKCBELZ-XRIAUWELSA-N
MW576.71 g/mol
LogP0.93
Rot. Bonds12

About tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate

tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate (PubChem CID 134322909) has the molecular formula C25H44N4O9S and a molecular weight of 576.71 g/mol. Its IUPAC name is tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate
PubChem CID134322909
Molecular FormulaC25H44N4O9S
Molecular Weight576.71 g/mol
Exact Mass576.28
IUPAC Nametert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H44N4O9S/c1-15(2)20(29-21(32)16(3)27-23(34)38-25(7,8)9)22(33)26-14-18(30)28-17(11-12-39(10,35)36)13-19(31)37-24(4,5)6/h11-12,15-17,20H,13-14H2,1-10H3,(H,26,33)(H,27,34)(H,28,30)(H,29,32)/b12-11+/t16-,17?,20-/m0/s1
InChIKeyRXEZDTYAKCBELZ-XRIAUWELSA-N
XLogP0.93
TPSA186.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
CID 91335584
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 86589156
tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate
CID 134419590
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
tert-butyl (3R)-4-[[(3S,6R)-2,6-dimethyl-7-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoate
CID 152828904
tert-butyl (3S)-3-amino-4-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 10051712
methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate
CID 11432197
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid
CID 22855171
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate?
The IUPAC name of tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate (CID 134322909) is tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate.
What is the SMILES notation for tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate?
The canonical SMILES for tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate?
The InChIKey is RXEZDTYAKCBELZ-XRIAUWELSA-N. The full InChI is InChI=1S/C25H44N4O9S/c1-15(2)20(29-21(32)16(3)27-23(34)38-25(7,8)9)22(33)26-14-18(30)28-17(11-12-39(10,35)36)13-19(31)37-24(4,5)6/h11-12,15-17,20H,13-14H2,1-10H3,(H,26,33)(H,27,34)(H,28,30)(H,29,32)/b12-11+/t16-,17?,20-/m0/s1.
What are the key properties of tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate?
tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate has a molecular weight of 576.71 g/mol, XLogP of 0.93, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 134322909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).