[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane

C31H41BN4O6 — CID 144699235

IUPAC[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane
SMILESCCC.Cc1ccc(-c2ccccc2)cc1.O=CNCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCB(O)O
InChIInChI=1S/C15H21BN4O6.C13H12.C3H8/c21-10-17-7-14(23)20-12(6-11-4-2-1-3-5-11)15(24)18-8-13(22)19-9-16(25)26;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-2/h1-5,10,12,25-26H,6-9H2,(H,17,21)(H,18,24)(H,19,22)(H,20,23);2-10H,1H3;3H2,1-2H3
InChIKeyHENKGPCNLLSXIK-UHFFFAOYSA-N
MW576.50 g/mol
LogP1.78
Rot. Bonds12

About [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane

[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane (PubChem CID 144699235) has the molecular formula C31H41BN4O6 and a molecular weight of 576.50 g/mol. Its IUPAC name is [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane.

Molecular Properties

Compound Name[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane
PubChem CID144699235
Molecular FormulaC31H41BN4O6
Molecular Weight576.50 g/mol
Exact Mass576.31
IUPAC Name[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane
SMILESCCC.Cc1ccc(-c2ccccc2)cc1.O=CNCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCB(O)O
InChIInChI=1S/C15H21BN4O6.C13H12.C3H8/c21-10-17-7-14(23)20-12(6-11-4-2-1-3-5-11)15(24)18-8-13(22)19-9-16(25)26;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-2/h1-5,10,12,25-26H,6-9H2,(H,17,21)(H,18,24)(H,19,22)(H,20,23);2-10H,1H3;3H2,1-2H3
InChIKeyHENKGPCNLLSXIK-UHFFFAOYSA-N
XLogP1.78
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 51.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
CID 176980947
ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid
CID 176980050
4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
CID 166919985
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
N-[2-oxo-2-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]ethyl]-4-phenylbenzamide;propane
CID 144699304
2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 143947667
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide
CID 171831062
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
N-[(2S)-1-[[2-(2,2-dimethylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 177098095
2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 171843596
N-[2-[[2-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 176965756

Frequently Asked Questions

What is the IUPAC name of [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane?
The IUPAC name of [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane (CID 144699235) is [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane.
What is the SMILES notation for [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane?
The canonical SMILES for [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane is CCC.Cc1ccc(-c2ccccc2)cc1.O=CNCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCB(O)O.
What is the InChIKey of [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane?
The InChIKey is HENKGPCNLLSXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN4O6.C13H12.C3H8/c21-10-17-7-14(23)20-12(6-11-4-2-1-3-5-11)15(24)18-8-13(22)19-9-16(25)26;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-2/h1-5,10,12,25-26H,6-9H2,(H,17,21)(H,18,24)(H,19,22)(H,20,23);2-10H,1H3;3H2,1-2H3.
What are the key properties of [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane?
[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane has a molecular weight of 576.50 g/mol, XLogP of 1.78, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane is sourced from PubChem (CID 144699235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).