[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid

C25H33BN4O5 — CID 102092321

IUPAC[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccc(CN)c1)B(O)O
InChIInChI=1S/C25H33BN4O5/c1-17(31)28-21(14-18-7-3-2-4-8-18)25(33)30-12-6-11-22(30)24(32)29-23(26(34)35)15-19-9-5-10-20(13-19)16-27/h2-5,7-10,13,21-23,34-35H,6,11-12,14-16,27H2,1H3,(H,28,31)(H,29,32)/t21-,22+,23?/m1/s1
InChIKeyGQOJWLFPAMVYNC-AXWGZAFASA-N
MW480.37 g/mol
LogP-0.08
Rot. Bonds10

About [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid

[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid (PubChem CID 102092321) has the molecular formula C25H33BN4O5 and a molecular weight of 480.37 g/mol. Its IUPAC name is [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid.

Molecular Properties

Compound Name[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid
PubChem CID102092321
Molecular FormulaC25H33BN4O5
Molecular Weight480.37 g/mol
Exact Mass480.25
IUPAC Name[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccc(CN)c1)B(O)O
InChIInChI=1S/C25H33BN4O5/c1-17(31)28-21(14-18-7-3-2-4-8-18)25(33)30-12-6-11-22(30)24(32)29-23(26(34)35)15-19-9-5-10-20(13-19)16-27/h2-5,7-10,13,21-23,34-35H,6,11-12,14-16,27H2,1H3,(H,28,31)(H,29,32)/t21-,22+,23?/m1/s1
InChIKeyGQOJWLFPAMVYNC-AXWGZAFASA-N
XLogP-0.08
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 5-0.08
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-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
CID 4630068
[(1R)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid
CID 5289192
[(1S)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid
CID 100995515
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
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
[1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid
CID 139670076
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid?
The IUPAC name of [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid (CID 102092321) is [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid.
What is the SMILES notation for [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid?
The canonical SMILES for [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid is CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccc(CN)c1)B(O)O.
What is the InChIKey of [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid?
The InChIKey is GQOJWLFPAMVYNC-AXWGZAFASA-N. The full InChI is InChI=1S/C25H33BN4O5/c1-17(31)28-21(14-18-7-3-2-4-8-18)25(33)30-12-6-11-22(30)24(32)29-23(26(34)35)15-19-9-5-10-20(13-19)16-27/h2-5,7-10,13,21-23,34-35H,6,11-12,14-16,27H2,1H3,(H,28,31)(H,29,32)/t21-,22+,23?/m1/s1.
What are the key properties of [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid?
[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid has a molecular weight of 480.37 g/mol, XLogP of -0.08, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid is sourced from PubChem (CID 102092321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).