[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen

C24H40N4O5 — CID 157059657

IUPAC[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
SMILESCC(C)NCC(=O)N[C@H](C(=O)NC(C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.[H][H]
InChIInChI=1S/C24H38N4O5.H2/c1-14(2)21(28-20(29)12-25-16(5)6)23(31)26-17(7)22(30)27-19-10-8-18(9-11-19)13-33-24(32)15(3)4;/h8-11,14-17,21,25H,12-13H2,1-7H3,(H,26,31)(H,27,30)(H,28,29);1H/t17?,21-;/m0./s1
InChIKeyABEIUOAZULURGB-LNWQMJQJSA-N
MW464.61 g/mol
LogP2.21
Rot. Bonds12

About [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen

[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen (PubChem CID 157059657) has the molecular formula C24H40N4O5 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen.

Molecular Properties

Compound Name[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
PubChem CID157059657
Molecular FormulaC24H40N4O5
Molecular Weight464.61 g/mol
Exact Mass464.30
IUPAC Name[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
SMILESCC(C)NCC(=O)N[C@H](C(=O)NC(C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.[H][H]
InChIInChI=1S/C24H38N4O5.H2/c1-14(2)21(28-20(29)12-25-16(5)6)23(31)26-17(7)22(30)27-19-10-8-18(9-11-19)13-33-24(32)15(3)4;/h8-11,14-17,21,25H,12-13H2,1-7H3,(H,26,31)(H,27,30)(H,28,29);1H/t17?,21-;/m0./s1
InChIKeyABEIUOAZULURGB-LNWQMJQJSA-N
XLogP2.21
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167597377
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444
5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 171804510

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?
The IUPAC name of [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen (CID 157059657) is [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen.
What is the SMILES notation for [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?
The canonical SMILES for [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen is CC(C)NCC(=O)N[C@H](C(=O)NC(C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.[H][H].
What is the InChIKey of [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?
The InChIKey is ABEIUOAZULURGB-LNWQMJQJSA-N. The full InChI is InChI=1S/C24H38N4O5.H2/c1-14(2)21(28-20(29)12-25-16(5)6)23(31)26-17(7)22(30)27-19-10-8-18(9-11-19)13-33-24(32)15(3)4;/h8-11,14-17,21,25H,12-13H2,1-7H3,(H,26,31)(H,27,30)(H,28,29);1H/t17?,21-;/m0./s1.
What are the key properties of [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen has a molecular weight of 464.61 g/mol, XLogP of 2.21, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen is sourced from PubChem (CID 157059657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).