[[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid

C32H42N4O6 — CID 23071451

IUPAC[[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N(CCCc1ccccc1)C(=O)c1nc(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)co1
InChIInChI=1S/C32H42N4O6/c1-21(2)11-13-36(31(40)41)30(39)35(12-7-10-22-8-5-4-6-9-22)29(38)27-33-26(20-42-27)28(37)34(3)32-17-23-14-24(18-32)16-25(15-23)19-32/h4-6,8-9,20-21,23-25H,7,10-19H2,1-3H3,(H,40,41)
InChIKeyXVGBCJXUIGANEO-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.94
Rot. Bonds10

About [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid

[[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid (PubChem CID 23071451) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid.

Molecular Properties

Compound Name[[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid
PubChem CID23071451
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Name[[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N(CCCc1ccccc1)C(=O)c1nc(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)co1
InChIInChI=1S/C32H42N4O6/c1-21(2)11-13-36(31(40)41)30(39)35(12-7-10-22-8-5-4-6-9-22)29(38)27-33-26(20-42-27)28(37)34(3)32-17-23-14-24(18-32)16-25(15-23)19-32/h4-6,8-9,20-21,23-25H,7,10-19H2,1-3H3,(H,40,41)
InChIKeyXVGBCJXUIGANEO-UHFFFAOYSA-N
XLogP5.94
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
The IUPAC name of [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid (CID 23071451) is [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid.
What is the SMILES notation for [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
The canonical SMILES for [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid is CC(C)CCN(C(=O)O)C(=O)N(CCCc1ccccc1)C(=O)c1nc(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)co1.
What is the InChIKey of [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
The InChIKey is XVGBCJXUIGANEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-21(2)11-13-36(31(40)41)30(39)35(12-7-10-22-8-5-4-6-9-22)29(38)27-33-26(20-42-27)28(37)34(3)32-17-23-14-24(18-32)16-25(15-23)19-32/h4-6,8-9,20-21,23-25H,7,10-19H2,1-3H3,(H,40,41).
What are the key properties of [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
[[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid has a molecular weight of 578.71 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[1-adamantyl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid is sourced from PubChem (CID 23071451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).