N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide

C26H28BFN4O7 — CID 158065072

IUPACN-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide
SMILESCc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(C(N)=O)cc1)C2
InChIInChI=1S/C26H28BFN4O7/c1-15-3-2-4-18-13-19(27(38)39-22(15)18)14-20(33)21(16-5-7-17(8-6-16)23(29)34)30-26(37)32-12-11-31(10-9-28)24(35)25(32)36/h2-8,19,21,38H,9-14H2,1H3,(H2,29,34)(H,30,37)/t19-,21?/m1/s1
InChIKeyDVAOJKIDQWQNMF-YMBRHYMPSA-N
MW538.34 g/mol
LogP0.93
Rot. Bonds8

About N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide

N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide (PubChem CID 158065072) has the molecular formula C26H28BFN4O7 and a molecular weight of 538.34 g/mol. Its IUPAC name is N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide
PubChem CID158065072
Molecular FormulaC26H28BFN4O7
Molecular Weight538.34 g/mol
Exact Mass538.20
IUPAC NameN-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide
SMILESCc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(C(N)=O)cc1)C2
InChIInChI=1S/C26H28BFN4O7/c1-15-3-2-4-18-13-19(27(38)39-22(15)18)14-20(33)21(16-5-7-17(8-6-16)23(29)34)30-26(37)32-12-11-31(10-9-28)24(35)25(32)36/h2-8,19,21,38H,9-14H2,1H3,(H2,29,34)(H,30,37)/t19-,21?/m1/s1
InChIKeyDVAOJKIDQWQNMF-YMBRHYMPSA-N
XLogP0.93
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.34
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide with MolForge

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Related Compounds

(3R)-3-[[(2R)-2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746647
US12173018, Example 155
CID 147596836
US12173018, Example 156
CID 147596837
US12173018, Example 113
CID 148769106
US12173018, Example 187
CID 149612454
US12173018, Example 87
CID 150476722
US12173018, Example 86
CID 151058753
(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746309
(3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746311
(3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746340
(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746342
(3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746348

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide (CID 158065072) is N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide is Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(C(N)=O)cc1)C2.
What is the InChIKey of N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is DVAOJKIDQWQNMF-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H28BFN4O7/c1-15-3-2-4-18-13-19(27(38)39-22(15)18)14-20(33)21(16-5-7-17(8-6-16)23(29)34)30-26(37)32-12-11-31(10-9-28)24(35)25(32)36/h2-8,19,21,38H,9-14H2,1H3,(H2,29,34)(H,30,37)/t19-,21?/m1/s1.
What are the key properties of N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide?
N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 538.34 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamoylphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 158065072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).