[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide

C23H33BBr2N3O7- — CID 16740934

IUPAC[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide
SMILESO=CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(Br)Br)[B-](O)(O)O
InChIInChI=1S/C23H33BBr2N3O7/c25-20(26)12-11-19(24(34,35)36)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-36H,4-6,9-13,15H2,(H,27,31)(H,28,32)/q-1/t17-,18-,19-/m0/s1
InChIKeyCOCQAHVKNPNLSI-FHWLQOOXSA-N
MW634.15 g/mol
LogP0.91
Rot. Bonds14

About [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide

[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide (PubChem CID 16740934) has the molecular formula C23H33BBr2N3O7- and a molecular weight of 634.15 g/mol. Its IUPAC name is [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide
PubChem CID16740934
Molecular FormulaC23H33BBr2N3O7-
Molecular Weight634.15 g/mol
Exact Mass632.08
IUPAC Name[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide
SMILESO=CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(Br)Br)[B-](O)(O)O
InChIInChI=1S/C23H33BBr2N3O7/c25-20(26)12-11-19(24(34,35)36)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-36H,4-6,9-13,15H2,(H,27,31)(H,28,32)/q-1/t17-,18-,19-/m0/s1
InChIKeyCOCQAHVKNPNLSI-FHWLQOOXSA-N
XLogP0.91
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.15
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
CID 4630068
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane
CID 143925178
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18259957
(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 58940073
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974
(2S)-N-[(1R)-1-(2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)-4-methoxybutyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 58940071
(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 135254963
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18482237

Frequently Asked Questions

What is the IUPAC name of [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide?
The IUPAC name of [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide (CID 16740934) is [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide.
What is the SMILES notation for [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide?
The canonical SMILES for [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide is O=CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(Br)Br)[B-](O)(O)O.
What is the InChIKey of [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide?
The InChIKey is COCQAHVKNPNLSI-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H33BBr2N3O7/c25-20(26)12-11-19(24(34,35)36)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-36H,4-6,9-13,15H2,(H,27,31)(H,28,32)/q-1/t17-,18-,19-/m0/s1.
What are the key properties of [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide?
[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide has a molecular weight of 634.15 g/mol, XLogP of 0.91, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide is sourced from PubChem (CID 16740934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).