(3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H22BN7O6 — CID 140778397

IUPAC(3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)CN[C@H]2Cc3cccc(C(=O)O)c3OB2O)n1)N[C@H]1CCNC1
InChIInChI=1S/C18H22BN7O6/c27-13(17-23-25-26(24-17)9-15(28)22-11-4-5-20-7-11)8-21-14-6-10-2-1-3-12(18(29)30)16(10)32-19(14)31/h1-3,11,14,20-21,31H,4-9H2,(H,22,28)(H,29,30)/t11-,14-/m0/s1
InChIKeyGHRDFTPVORSHRW-FZMZJTMJSA-N
MW443.23 g/mol
LogP-2.35
Rot. Bonds8

About (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140778397) has the molecular formula C18H22BN7O6 and a molecular weight of 443.23 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140778397
Molecular FormulaC18H22BN7O6
Molecular Weight443.23 g/mol
Exact Mass443.17
IUPAC Name(3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)CN[C@H]2Cc3cccc(C(=O)O)c3OB2O)n1)N[C@H]1CCNC1
InChIInChI=1S/C18H22BN7O6/c27-13(17-23-25-26(24-17)9-15(28)22-11-4-5-20-7-11)8-21-14-6-10-2-1-3-12(18(29)30)16(10)32-19(14)31/h1-3,11,14,20-21,31H,4-9H2,(H,22,28)(H,29,30)/t11-,14-/m0/s1
InChIKeyGHRDFTPVORSHRW-FZMZJTMJSA-N
XLogP-2.35
TPSA180.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.23
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140778397) is (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(Cn1nnc(C(=O)CN[C@H]2Cc3cccc(C(=O)O)c3OB2O)n1)N[C@H]1CCNC1.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GHRDFTPVORSHRW-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H22BN7O6/c27-13(17-23-25-26(24-17)9-15(28)22-11-4-5-20-7-11)8-21-14-6-10-2-1-3-12(18(29)30)16(10)32-19(14)31/h1-3,11,14,20-21,31H,4-9H2,(H,22,28)(H,29,30)/t11-,14-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 443.23 g/mol, XLogP of -2.35, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-oxo-2-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]ethyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140778397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).