[4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid

C30H44N2O6 — CID 20652776

IUPAC[4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid
SMILESCC(=O)C1C2CC3CC(C2)C(N(C(=O)OC(C)(C)C)C(=O)C2C4CC5CC(C4)C(N(C)C(=O)O)C2C5)C1C3
InChIInChI=1S/C30H44N2O6/c1-14(33)23-17-6-15-9-20(12-17)26(21(23)10-15)32(29(37)38-30(2,3)4)27(34)24-18-7-16-8-19(13-18)25(22(24)11-16)31(5)28(35)36/h15-26H,6-13H2,1-5H3,(H,35,36)
InChIKeyLNGLLXPPSIJICO-UHFFFAOYSA-N
MW528.69 g/mol
LogP5.05
Rot. Bonds4

About [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid

[4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid (PubChem CID 20652776) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid
PubChem CID20652776
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Name[4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid
SMILESCC(=O)C1C2CC3CC(C2)C(N(C(=O)OC(C)(C)C)C(=O)C2C4CC5CC(C4)C(N(C)C(=O)O)C2C5)C1C3
InChIInChI=1S/C30H44N2O6/c1-14(33)23-17-6-15-9-20(12-17)26(21(23)10-15)32(29(37)38-30(2,3)4)27(34)24-18-7-16-8-19(13-18)25(22(24)11-16)31(5)28(35)36/h15-26H,6-13H2,1-5H3,(H,35,36)
InChIKeyLNGLLXPPSIJICO-UHFFFAOYSA-N
XLogP5.05
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid with MolForge

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Related Compounds

(3-formylcyclobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155287867
tert-butyl N-(8-bicyclo[3.2.1]octanyl)-N-methylcarbamate
CID 141044538
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
tert-butyl N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-methylcarbamate
CID 174271276
N-(2-adamantyl)-2-amino-N,2-dimethylpropanamide
CID 61266019
4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302518
tert-butyl N-carbamoyl-N-cyclopentylcarbamate
CID 141307871
2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid
CID 22239600
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
tert-butyl 5-azatricyclo[5.2.1.03,9]decane-5-carboxylate
CID 155401752

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid?
The IUPAC name of [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid (CID 20652776) is [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid.
What is the SMILES notation for [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid?
The canonical SMILES for [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid is CC(=O)C1C2CC3CC(C2)C(N(C(=O)OC(C)(C)C)C(=O)C2C4CC5CC(C4)C(N(C)C(=O)O)C2C5)C1C3.
What is the InChIKey of [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid?
The InChIKey is LNGLLXPPSIJICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-14(33)23-17-6-15-9-20(12-17)26(21(23)10-15)32(29(37)38-30(2,3)4)27(34)24-18-7-16-8-19(13-18)25(22(24)11-16)31(5)28(35)36/h15-26H,6-13H2,1-5H3,(H,35,36).
What are the key properties of [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid?
[4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid has a molecular weight of 528.69 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyl-2-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2-adamantyl]-methylcarbamic acid is sourced from PubChem (CID 20652776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).