2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

C23H35BN4O4 — CID 90214893

IUPAC2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCNCC(N)=O)CC1)C2
InChIInChI=1S/C23H35BN4O4/c1-15(2)19-5-3-4-17-13-20(24(31)32-23(17)19)28-22(30)12-16-6-8-18(9-7-16)27-11-10-26-14-21(25)29/h3-5,16,18,20,26-27,31H,1,6-14H2,2H3,(H2,25,29)(H,28,30)/t16?,18?,20-/m0/s1
InChIKeyOTZPUZCZASVPOJ-NLPFYKDJSA-N
MW442.37 g/mol
LogP0.77
Rot. Bonds10

About 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (PubChem CID 90214893) has the molecular formula C23H35BN4O4 and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
PubChem CID90214893
Molecular FormulaC23H35BN4O4
Molecular Weight442.37 g/mol
Exact Mass442.28
IUPAC Name2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCNCC(N)=O)CC1)C2
InChIInChI=1S/C23H35BN4O4/c1-15(2)19-5-3-4-17-13-20(24(31)32-23(17)19)28-22(30)12-16-6-8-18(9-7-16)27-11-10-26-14-21(25)29/h3-5,16,18,20,26-27,31H,1,6-14H2,2H3,(H2,25,29)(H,28,30)/t16?,18?,20-/m0/s1
InChIKeyOTZPUZCZASVPOJ-NLPFYKDJSA-N
XLogP0.77
TPSA125.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The IUPAC name of 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (CID 90214893) is 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The canonical SMILES for 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is C=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCNCC(N)=O)CC1)C2.
What is the InChIKey of 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The InChIKey is OTZPUZCZASVPOJ-NLPFYKDJSA-N. The full InChI is InChI=1S/C23H35BN4O4/c1-15(2)19-5-3-4-17-13-20(24(31)32-23(17)19)28-22(30)12-16-6-8-18(9-7-16)27-11-10-26-14-21(25)29/h3-5,16,18,20,26-27,31H,1,6-14H2,2H3,(H2,25,29)(H,28,30)/t16?,18?,20-/m0/s1.
What are the key properties of 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide has a molecular weight of 442.37 g/mol, XLogP of 0.77, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is sourced from PubChem (CID 90214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).