(3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C15H25BN4O6 — CID 155627333

IUPAC(3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N)CNc1c(N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)c(=O)c1=O
InChIInChI=1S/C15H25BN4O6/c1-8(17)5-19-10-11(13(22)12(10)21)20-6-9(3-2-4-16(25)26)15(18,7-20)14(23)24/h8-9,19,25-26H,2-7,17-18H2,1H3,(H,23,24)/t8?,9-,15-/m0/s1
InChIKeyWFRHFBLQCLTXCQ-NHJYYFCCSA-N
MW368.20 g/mol
LogP-2.49
Rot. Bonds9

About (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627333) has the molecular formula C15H25BN4O6 and a molecular weight of 368.20 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155627333
Molecular FormulaC15H25BN4O6
Molecular Weight368.20 g/mol
Exact Mass368.19
IUPAC Name(3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N)CNc1c(N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)c(=O)c1=O
InChIInChI=1S/C15H25BN4O6/c1-8(17)5-19-10-11(13(22)12(10)21)20-6-9(3-2-4-16(25)26)15(18,7-20)14(23)24/h8-9,19,25-26H,2-7,17-18H2,1H3,(H,23,24)/t8?,9-,15-/m0/s1
InChIKeyWFRHFBLQCLTXCQ-NHJYYFCCSA-N
XLogP-2.49
TPSA179.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627333) is (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N)CNc1c(N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)c(=O)c1=O.
What is the InChIKey of (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WFRHFBLQCLTXCQ-NHJYYFCCSA-N. The full InChI is InChI=1S/C15H25BN4O6/c1-8(17)5-19-10-11(13(22)12(10)21)20-6-9(3-2-4-16(25)26)15(18,7-20)14(23)24/h8-9,19,25-26H,2-7,17-18H2,1H3,(H,23,24)/t8?,9-,15-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 368.20 g/mol, XLogP of -2.49, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[2-(2-aminopropylamino)-3,4-dioxocyclobuten-1-yl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).