(4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C19H29BN3O6- — CID 139030327

IUPAC(4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESNCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)CC1
InChIInChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12?,14?,16-/m0/s1
InChIKeyBZPCNLIYJBPHQK-PXCJXSSVSA-N
MW406.27 g/mol
LogP-0.24
Rot. Bonds7

About (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

(4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 139030327) has the molecular formula C19H29BN3O6- and a molecular weight of 406.27 g/mol. Its IUPAC name is (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
PubChem CID139030327
Molecular FormulaC19H29BN3O6-
Molecular Weight406.27 g/mol
Exact Mass406.22
IUPAC Name(4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESNCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)CC1
InChIInChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12?,14?,16-/m0/s1
InChIKeyBZPCNLIYJBPHQK-PXCJXSSVSA-N
XLogP-0.24
TPSA154.14 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The IUPAC name of (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 139030327) is (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.
What is the SMILES notation for (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The canonical SMILES for (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is NCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)CC1.
What is the InChIKey of (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The InChIKey is BZPCNLIYJBPHQK-PXCJXSSVSA-N. The full InChI is InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12?,14?,16-/m0/s1.
What are the key properties of (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
(4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid has a molecular weight of 406.27 g/mol, XLogP of -0.24, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is sourced from PubChem (CID 139030327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).