3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid

C24H27BN4O9 — CID 71562535

IUPAC3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(C(=O)O)c2)B(O)O)c2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C24H27BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-9,12,18-19,30,37-38H,2,10-11,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
InChIKeyRQUAUGVUHVOHLK-RBUKOAKNSA-N
MW526.31 g/mol
LogP-0.73
Rot. Bonds9

About 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid

3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid (PubChem CID 71562535) has the molecular formula C24H27BN4O9 and a molecular weight of 526.31 g/mol. Its IUPAC name is 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid
PubChem CID71562535
Molecular FormulaC24H27BN4O9
Molecular Weight526.31 g/mol
Exact Mass526.19
IUPAC Name3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(C(=O)O)c2)B(O)O)c2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C24H27BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-9,12,18-19,30,37-38H,2,10-11,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
InChIKeyRQUAUGVUHVOHLK-RBUKOAKNSA-N
XLogP-0.73
TPSA196.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid (CID 71562535) is 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(C(=O)O)c2)B(O)O)c2ccc(O)cc2)C(=O)C1=O.
What is the InChIKey of 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid?
The InChIKey is RQUAUGVUHVOHLK-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H27BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-9,12,18-19,30,37-38H,2,10-11,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1.
What are the key properties of 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid?
3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid has a molecular weight of 526.31 g/mol, XLogP of -0.73, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71562535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).