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

C27H31BFN5O9 — CID 150607673

IUPAC(3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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(OCCCN)cc2F)C(=O)C1=O
InChIInChI=1S/C27H31BFN5O9/c1-2-33-10-11-34(25(37)24(33)36)27(40)32-21(17-8-7-16(14-19(17)29)42-12-4-9-30)23(35)31-20-13-15-5-3-6-18(26(38)39)22(15)43-28(20)41/h3,5-8,14,20-21,41H,2,4,9-13,30H2,1H3,(H,31,35)(H,32,40)(H,38,39)/t20-,21?/m0/s1
InChIKeyITFKPZWQMCQFDZ-BGERDNNASA-N
MW599.38 g/mol
LogP-0.17
Rot. Bonds10

About (3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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-(3-aminopropoxy)-2-fluorophenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150607673) has the molecular formula C27H31BFN5O9 and a molecular weight of 599.38 g/mol. Its IUPAC name is (3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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-(3-aminopropoxy)-2-fluorophenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150607673
Molecular FormulaC27H31BFN5O9
Molecular Weight599.38 g/mol
Exact Mass599.22
IUPAC Name(3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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(OCCCN)cc2F)C(=O)C1=O
InChIInChI=1S/C27H31BFN5O9/c1-2-33-10-11-34(25(37)24(33)36)27(40)32-21(17-8-7-16(14-19(17)29)42-12-4-9-30)23(35)31-20-13-15-5-3-6-18(26(38)39)22(15)43-28(20)41/h3,5-8,14,20-21,41H,2,4,9-13,30H2,1H3,(H,31,35)(H,32,40)(H,38,39)/t20-,21?/m0/s1
InChIKeyITFKPZWQMCQFDZ-BGERDNNASA-N
XLogP-0.17
TPSA200.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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-(3-aminopropoxy)-2-fluorophenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150607673) is (3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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-(3-aminopropoxy)-2-fluorophenyl]-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-(3-aminopropoxy)-2-fluorophenyl]-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(OCCCN)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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 ITFKPZWQMCQFDZ-BGERDNNASA-N. The full InChI is InChI=1S/C27H31BFN5O9/c1-2-33-10-11-34(25(37)24(33)36)27(40)32-21(17-8-7-16(14-19(17)29)42-12-4-9-30)23(35)31-20-13-15-5-3-6-18(26(38)39)22(15)43-28(20)41/h3,5-8,14,20-21,41H,2,4,9-13,30H2,1H3,(H,31,35)(H,32,40)(H,38,39)/t20-,21?/m0/s1.
What are the key properties of (3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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-(3-aminopropoxy)-2-fluorophenyl]-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 599.38 g/mol, XLogP of -0.17, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-(3-aminopropoxy)-2-fluorophenyl]-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 150607673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).