(3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H26BClFN5O10 — CID 150127298

IUPAC(3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C25H26BClFN5O10/c27-17-12(3-5-14(34)19(17)35)18(31-25(41)33-9-8-32(7-1-6-29)22(37)23(33)38)21(36)30-15-10-11-2-4-13(28)16(24(39)40)20(11)43-26(15)42/h2-5,15,18,34-35,42H,1,6-10,29H2,(H,30,36)(H,31,41)(H,39,40)/t15-,18+/m0/s1
InChIKeyFAMNQNFFMFTVQR-MAUKXSAKSA-N
MW621.77 g/mol
LogP-0.50
Rot. Bonds8

About (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150127298) has the molecular formula C25H26BClFN5O10 and a molecular weight of 621.77 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150127298
Molecular FormulaC25H26BClFN5O10
Molecular Weight621.77 g/mol
Exact Mass621.14
IUPAC Name(3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C25H26BClFN5O10/c27-17-12(3-5-14(34)19(17)35)18(31-25(41)33-9-8-32(7-1-6-29)22(37)23(33)38)21(36)30-15-10-11-2-4-13(28)16(24(39)40)20(11)43-26(15)42/h2-5,15,18,34-35,42H,1,6-10,29H2,(H,30,36)(H,31,41)(H,39,40)/t15-,18+/m0/s1
InChIKeyFAMNQNFFMFTVQR-MAUKXSAKSA-N
XLogP-0.50
TPSA232.06 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 5-0.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150127298) is (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is FAMNQNFFMFTVQR-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H26BClFN5O10/c27-17-12(3-5-14(34)19(17)35)18(31-25(41)33-9-8-32(7-1-6-29)22(37)23(33)38)21(36)30-15-10-11-2-4-13(28)16(24(39)40)20(11)43-26(15)42/h2-5,15,18,34-35,42H,1,6-10,29H2,(H,30,36)(H,31,41)(H,39,40)/t15-,18+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 621.77 g/mol, XLogP of -0.50, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150127298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).