(3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H32BN7O8 — CID 153367948

IUPAC(3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES[H]/N=C(\N)N1CCC(C(NC(=O)N2CCN(CC)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C24H32BN7O8/c1-2-30-10-11-32(21(35)20(30)34)24(38)29-17(13-6-8-31(9-7-13)23(26)27)19(33)28-16-12-14-4-3-5-15(22(36)37)18(14)40-25(16)39/h3-5,13,16-17,39H,2,6-12H2,1H3,(H3,26,27)(H,28,33)(H,29,38)(H,36,37)/t16-,17?/m0/s1
InChIKeySFRGMANBIRHJMN-BHWOMJMDSA-N
MW557.37 g/mol
LogP-1.80
Rot. Bonds6

About (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153367948) has the molecular formula C24H32BN7O8 and a molecular weight of 557.37 g/mol. Its IUPAC name is (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID153367948
Molecular FormulaC24H32BN7O8
Molecular Weight557.37 g/mol
Exact Mass557.24
IUPAC Name(3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES[H]/N=C(\N)N1CCC(C(NC(=O)N2CCN(CC)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C24H32BN7O8/c1-2-30-10-11-32(21(35)20(30)34)24(38)29-17(13-6-8-31(9-7-13)23(26)27)19(33)28-16-12-14-4-3-5-15(22(36)37)18(14)40-25(16)39/h3-5,13,16-17,39H,2,6-12H2,1H3,(H3,26,27)(H,28,33)(H,29,38)(H,36,37)/t16-,17?/m0/s1
InChIKeySFRGMANBIRHJMN-BHWOMJMDSA-N
XLogP-1.80
TPSA218.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.37
LogP ≤ 5-1.80
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157130502
(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147367516
(3R)-3-[[2-(3-acetamido-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 156746325
(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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 150364497
(3R)-3-[[(2S)-2-(4-carboxy-2-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746333
(3R)-3-[[2-(2,5-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 156746441
(3R)-3-[[2-(4-carboxy-3-nitrophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746321
(3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161357311
(3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 151989410
(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 164768125
(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160864148

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153367948) is (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is [H]/N=C(\N)N1CCC(C(NC(=O)N2CCN(CC)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SFRGMANBIRHJMN-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H32BN7O8/c1-2-30-10-11-32(21(35)20(30)34)24(38)29-17(13-6-8-31(9-7-13)23(26)27)19(33)28-16-12-14-4-3-5-15(22(36)37)18(14)40-25(16)39/h3-5,13,16-17,39H,2,6-12H2,1H3,(H3,26,27)(H,28,33)(H,29,38)(H,36,37)/t16-,17?/m0/s1.
What are the key properties of (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 557.37 g/mol, XLogP of -1.80, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(1-carbamimidoylpiperidin-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153367948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).