N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide

C21H32BN3O4 — CID 90214906

IUPACN-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide
SMILESCCCNC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C)c3OB2O)CC1
InChIInChI=1S/C21H32BN3O4/c1-3-11-23-21(27)24-17-9-7-15(8-10-17)12-19(26)25-18-13-16-6-4-5-14(2)20(16)29-22(18)28/h4-6,15,17-18,28H,3,7-13H2,1-2H3,(H,25,26)(H2,23,24,27)/t15?,17?,18-/m0/s1
InChIKeyKISOOOUGEMNOOI-VJFUWPCTSA-N
MW401.32 g/mol
LogP2.09
Rot. Bonds6

About N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide

N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide (PubChem CID 90214906) has the molecular formula C21H32BN3O4 and a molecular weight of 401.32 g/mol. Its IUPAC name is N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide
PubChem CID90214906
Molecular FormulaC21H32BN3O4
Molecular Weight401.32 g/mol
Exact Mass401.25
IUPAC NameN-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide
SMILESCCCNC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C)c3OB2O)CC1
InChIInChI=1S/C21H32BN3O4/c1-3-11-23-21(27)24-17-9-7-15(8-10-17)12-19(26)25-18-13-16-6-4-5-14(2)20(16)29-22(18)28/h4-6,15,17-18,28H,3,7-13H2,1-2H3,(H,25,26)(H2,23,24,27)/t15?,17?,18-/m0/s1
InChIKeyKISOOOUGEMNOOI-VJFUWPCTSA-N
XLogP2.09
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide?
The IUPAC name of N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide (CID 90214906) is N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide.
What is the SMILES notation for N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide?
The canonical SMILES for N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide is CCCNC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C)c3OB2O)CC1.
What is the InChIKey of N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide?
The InChIKey is KISOOOUGEMNOOI-VJFUWPCTSA-N. The full InChI is InChI=1S/C21H32BN3O4/c1-3-11-23-21(27)24-17-9-7-15(8-10-17)12-19(26)25-18-13-16-6-4-5-14(2)20(16)29-22(18)28/h4-6,15,17-18,28H,3,7-13H2,1-2H3,(H,25,26)(H2,23,24,27)/t15?,17?,18-/m0/s1.
What are the key properties of N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide?
N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide has a molecular weight of 401.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide is sourced from PubChem (CID 90214906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).