4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide

C26H40BN3O4 — CID 157441430

IUPAC4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCC/C(N)=N/C(C)C)CC1)C2
InChIInChI=1S/C26H40BN3O4/c1-17(2)30-25(28)8-5-13-29-22-11-9-19(10-12-22)14-23(32)16-21-15-20-6-4-7-24(18(3)31)26(20)34-27(21)33/h4,6-7,17,19,21-22,29,33H,5,8-16H2,1-3H3,(H2,28,30)/t19?,21-,22?/m1/s1
InChIKeyQKKKGYKMETVBEA-NJEKYYFSSA-N
MW469.44 g/mol
LogP3.72
Rot. Bonds11

About 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide

4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide (PubChem CID 157441430) has the molecular formula C26H40BN3O4 and a molecular weight of 469.44 g/mol. Its IUPAC name is 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide.

Molecular Properties

Compound Name4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide
PubChem CID157441430
Molecular FormulaC26H40BN3O4
Molecular Weight469.44 g/mol
Exact Mass469.31
IUPAC Name4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCC/C(N)=N/C(C)C)CC1)C2
InChIInChI=1S/C26H40BN3O4/c1-17(2)30-25(28)8-5-13-29-22-11-9-19(10-12-22)14-23(32)16-21-15-20-6-4-7-24(18(3)31)26(20)34-27(21)33/h4,6-7,17,19,21-22,29,33H,5,8-16H2,1-3H3,(H2,28,30)/t19?,21-,22?/m1/s1
InChIKeyQKKKGYKMETVBEA-NJEKYYFSSA-N
XLogP3.72
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide?
The IUPAC name of 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide (CID 157441430) is 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide.
What is the SMILES notation for 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide?
The canonical SMILES for 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCC/C(N)=N/C(C)C)CC1)C2.
What is the InChIKey of 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide?
The InChIKey is QKKKGYKMETVBEA-NJEKYYFSSA-N. The full InChI is InChI=1S/C26H40BN3O4/c1-17(2)30-25(28)8-5-13-29-22-11-9-19(10-12-22)14-23(32)16-21-15-20-6-4-7-24(18(3)31)26(20)34-27(21)33/h4,6-7,17,19,21-22,29,33H,5,8-16H2,1-3H3,(H2,28,30)/t19?,21-,22?/m1/s1.
What are the key properties of 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide?
4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide has a molecular weight of 469.44 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide is sourced from PubChem (CID 157441430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).