[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid

C20H31BN4O5 — CID 4630068

IUPAC[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCN)B(O)O
InChIInChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)
InChIKeyYKWKWNKWBGQECF-UHFFFAOYSA-N
MW418.30 g/mol
LogP-1.04
Rot. Bonds10

About [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid

[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid (PubChem CID 4630068) has the molecular formula C20H31BN4O5 and a molecular weight of 418.30 g/mol. Its IUPAC name is [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid.

Molecular Properties

Compound Name[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
PubChem CID4630068
Molecular FormulaC20H31BN4O5
Molecular Weight418.30 g/mol
Exact Mass418.24
IUPAC Name[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCN)B(O)O
InChIInChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)
InChIKeyYKWKWNKWBGQECF-UHFFFAOYSA-N
XLogP-1.04
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid
CID 102092321
CID 23585958
CID 23585958
[(1R)-4-methoxy-1-[[(2S)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 11443873
[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 21057641
lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 25052648
[1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid
CID 139670076
sodium hydroxy-[(1R)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]borinate
CID 162305049
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18259963
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid?
The IUPAC name of [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid (CID 4630068) is [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid.
What is the SMILES notation for [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid?
The canonical SMILES for [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid is CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCN)B(O)O.
What is the InChIKey of [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid?
The InChIKey is YKWKWNKWBGQECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27).
What are the key properties of [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid?
[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid has a molecular weight of 418.30 g/mol, XLogP of -1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid is sourced from PubChem (CID 4630068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).