(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H32BN3O5 — CID 76900974

IUPAC(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1ccccc1CNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C25H32BN3O5/c27-14-18-4-1-2-5-19(18)15-28-20-10-8-16(9-11-20)12-23(30)29-22-13-17-6-3-7-21(25(31)32)24(17)34-26(22)33/h1-7,16,20,22,28,33H,8-15,27H2,(H,29,30)(H,31,32)/t16?,20?,22-/m0/s1
InChIKeyDFKORBSDXCPUCW-STKUJCBHSA-N
MW465.36 g/mol
LogP2.02
Rot. Bonds8

About (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76900974) has the molecular formula C25H32BN3O5 and a molecular weight of 465.36 g/mol. Its IUPAC name is (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76900974
Molecular FormulaC25H32BN3O5
Molecular Weight465.36 g/mol
Exact Mass465.24
IUPAC Name(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1ccccc1CNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C25H32BN3O5/c27-14-18-4-1-2-5-19(18)15-28-20-10-8-16(9-11-20)12-23(30)29-22-13-17-6-3-7-21(25(31)32)24(17)34-26(22)33/h1-7,16,20,22,28,33H,8-15,27H2,(H,29,30)(H,31,32)/t16?,20?,22-/m0/s1
InChIKeyDFKORBSDXCPUCW-STKUJCBHSA-N
XLogP2.02
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901533
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204694
(3R)-3-[[2-[3,4-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900957
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
CID 123942789
3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 75298880
(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275775
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204858
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76900974) is (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1ccccc1CNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DFKORBSDXCPUCW-STKUJCBHSA-N. The full InChI is InChI=1S/C25H32BN3O5/c27-14-18-4-1-2-5-19(18)15-28-20-10-8-16(9-11-20)12-23(30)29-22-13-17-6-3-7-21(25(31)32)24(17)34-26(22)33/h1-7,16,20,22,28,33H,8-15,27H2,(H,29,30)(H,31,32)/t16?,20?,22-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 465.36 g/mol, XLogP of 2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76900974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).