ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid

C25H48BN5O6 — CID 176980050

IUPACethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid
SMILESCC.CC.CC.CCNCC(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCB(O)O
InChIInChI=1S/C19H30BN5O6.3C2H6/c1-3-21-10-16(26)24-13(2)18(28)22-11-17(27)25-15(19(29)23-12-20(30)31)9-14-7-5-4-6-8-14;3*1-2/h4-8,13,15,21,30-31H,3,9-12H2,1-2H3,(H,22,28)(H,23,29)(H,24,26)(H,25,27);3*1-2H3
InChIKeySCXYZWNWGOWVFU-UHFFFAOYSA-N
MW525.50 g/mol
LogP0.15
Rot. Bonds13

About ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid

ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid (PubChem CID 176980050) has the molecular formula C25H48BN5O6 and a molecular weight of 525.50 g/mol. Its IUPAC name is ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid.

Molecular Properties

Compound Nameethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid
PubChem CID176980050
Molecular FormulaC25H48BN5O6
Molecular Weight525.50 g/mol
Exact Mass525.37
IUPAC Nameethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid
SMILESCC.CC.CC.CCNCC(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCB(O)O
InChIInChI=1S/C19H30BN5O6.3C2H6/c1-3-21-10-16(26)24-13(2)18(28)22-11-17(27)25-15(19(29)23-12-20(30)31)9-14-7-5-4-6-8-14;3*1-2/h4-8,13,15,21,30-31H,3,9-12H2,1-2H3,(H,22,28)(H,23,29)(H,24,26)(H,25,27);3*1-2H3
InChIKeySCXYZWNWGOWVFU-UHFFFAOYSA-N
XLogP0.15
TPSA168.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 50.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid with MolForge

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Related Compounds

[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
CID 176980947
[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane
CID 144699235
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
CID 167455115
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 11440760
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
3-amino-4-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251830
(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 171536017

Frequently Asked Questions

What is the IUPAC name of ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid?
The IUPAC name of ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid (CID 176980050) is ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid.
What is the SMILES notation for ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid?
The canonical SMILES for ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid is CC.CC.CC.CCNCC(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCB(O)O.
What is the InChIKey of ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid?
The InChIKey is SCXYZWNWGOWVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BN5O6.3C2H6/c1-3-21-10-16(26)24-13(2)18(28)22-11-17(27)25-15(19(29)23-12-20(30)31)9-14-7-5-4-6-8-14;3*1-2/h4-8,13,15,21,30-31H,3,9-12H2,1-2H3,(H,22,28)(H,23,29)(H,24,26)(H,25,27);3*1-2H3.
What are the key properties of ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid?
ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid has a molecular weight of 525.50 g/mol, XLogP of 0.15, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid is sourced from PubChem (CID 176980050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).