(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

C25H24BN5O12 — CID 156746321

IUPAC(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
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)c([N+](=O)[O-])c2)C(=O)C1=O
InChIInChI=1S/C25H24BN5O12/c1-2-29-8-9-30(22(34)21(29)33)25(39)28-18(12-6-7-14(23(35)36)16(10-12)31(41)42)20(32)27-17-11-13-4-3-5-15(24(37)38)19(13)43-26(17)40/h3-7,10,17-18,40H,2,8-9,11H2,1H3,(H,27,32)(H,28,39)(H,35,36)(H,37,38)/t17-,18?/m0/s1
InChIKeyZCSJKSPFWOHATD-ZENAZSQFSA-N
MW597.30 g/mol
LogP-0.43
Rot. Bonds8

About (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

(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 (PubChem CID 156746321) has the molecular formula C25H24BN5O12 and a molecular weight of 597.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156746321
Molecular FormulaC25H24BN5O12
Molecular Weight597.30 g/mol
Exact Mass597.15
IUPAC Name(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
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)c([N+](=O)[O-])c2)C(=O)C1=O
InChIInChI=1S/C25H24BN5O12/c1-2-29-8-9-30(22(34)21(29)33)25(39)28-18(12-6-7-14(23(35)36)16(10-12)31(41)42)20(32)27-17-11-13-4-3-5-15(24(37)38)19(13)43-26(17)40/h3-7,10,17-18,40H,2,8-9,11H2,1H3,(H,27,32)(H,28,39)(H,35,36)(H,37,38)/t17-,18?/m0/s1
InChIKeyZCSJKSPFWOHATD-ZENAZSQFSA-N
XLogP-0.43
TPSA246.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)c([N+](=O)[O-])c2)C(=O)C1=O.
What is the InChIKey of (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?
The InChIKey is ZCSJKSPFWOHATD-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H24BN5O12/c1-2-29-8-9-30(22(34)21(29)33)25(39)28-18(12-6-7-14(23(35)36)16(10-12)31(41)42)20(32)27-17-11-13-4-3-5-15(24(37)38)19(13)43-26(17)40/h3-7,10,17-18,40H,2,8-9,11H2,1H3,(H,27,32)(H,28,39)(H,35,36)(H,37,38)/t17-,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.30 g/mol, XLogP of -0.43, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156746321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).