2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

C34H47BN4O11 — CID 170703565

IUPAC2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
SMILESC[C@@H]1CN(C(C)(C)CCC(C#N)C(=O)N2CCCC[C@@H](OC(=O)N[C@@H](Cc3ccccc3)B3OC(=O)C(CC(=O)O)(CC(=O)O)O3)C2)CCO1
InChIInChI=1S/C34H47BN4O11/c1-23-21-39(15-16-47-23)33(2,3)13-12-25(20-36)30(44)38-14-8-7-11-26(22-38)48-32(46)37-27(17-24-9-5-4-6-10-24)35-49-31(45)34(50-35,18-28(40)41)19-29(42)43/h4-6,9-10,23,25-27H,7-8,11-19,21-22H2,1-3H3,(H,37,46)(H,40,41)(H,42,43)/t23-,25?,26-,27+/m1/s1
InChIKeyKNEXFUGENMJEOC-BREYRIDKSA-N
MW698.58 g/mol
LogP2.41
Rot. Bonds14

About 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (PubChem CID 170703565) has the molecular formula C34H47BN4O11 and a molecular weight of 698.58 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
PubChem CID170703565
Molecular FormulaC34H47BN4O11
Molecular Weight698.58 g/mol
Exact Mass698.33
IUPAC Name2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
SMILESC[C@@H]1CN(C(C)(C)CCC(C#N)C(=O)N2CCCC[C@@H](OC(=O)N[C@@H](Cc3ccccc3)B3OC(=O)C(CC(=O)O)(CC(=O)O)O3)C2)CCO1
InChIInChI=1S/C34H47BN4O11/c1-23-21-39(15-16-47-23)33(2,3)13-12-25(20-36)30(44)38-14-8-7-11-26(22-38)48-32(46)37-27(17-24-9-5-4-6-10-24)35-49-31(45)34(50-35,18-28(40)41)19-29(42)43/h4-6,9-10,23,25-27H,7-8,11-19,21-22H2,1-3H3,(H,37,46)(H,40,41)(H,42,43)/t23-,25?,26-,27+/m1/s1
InChIKeyKNEXFUGENMJEOC-BREYRIDKSA-N
XLogP2.41
TPSA205.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.58
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (CID 170703565) is 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is C[C@@H]1CN(C(C)(C)CCC(C#N)C(=O)N2CCCC[C@@H](OC(=O)N[C@@H](Cc3ccccc3)B3OC(=O)C(CC(=O)O)(CC(=O)O)O3)C2)CCO1.
What is the InChIKey of 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?
The InChIKey is KNEXFUGENMJEOC-BREYRIDKSA-N. The full InChI is InChI=1S/C34H47BN4O11/c1-23-21-39(15-16-47-23)33(2,3)13-12-25(20-36)30(44)38-14-8-7-11-26(22-38)48-32(46)37-27(17-24-9-5-4-6-10-24)35-49-31(45)34(50-35,18-28(40)41)19-29(42)43/h4-6,9-10,23,25-27H,7-8,11-19,21-22H2,1-3H3,(H,37,46)(H,40,41)(H,42,43)/t23-,25?,26-,27+/m1/s1.
What are the key properties of 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?
2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid has a molecular weight of 698.58 g/mol, XLogP of 2.41, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is sourced from PubChem (CID 170703565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).