N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide

C27H39NO4 — CID 58390573

IUPACN-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide
SMILESC#CCC(=O)CCC12CC3(CNC(C)=O)C[C@](CCC(C)=O)(C1)C[C@](CCC(C)=O)(C2)C3
InChIInChI=1S/C27H39NO4/c1-5-6-23(32)9-12-26-14-24(10-7-20(2)29)13-25(15-26,11-8-21(3)30)17-27(16-24,18-26)19-28-22(4)31/h1H,6-19H2,2-4H3,(H,28,31)/t24-,25+,26?,27?
InChIKeyXFMGNCVWQOIJOA-HTTSFZEZSA-N
MW441.61 g/mol
LogP4.56
Rot. Bonds12

About N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide

N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide (PubChem CID 58390573) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide
PubChem CID58390573
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC NameN-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide
SMILESC#CCC(=O)CCC12CC3(CNC(C)=O)C[C@](CCC(C)=O)(C1)C[C@](CCC(C)=O)(C2)C3
InChIInChI=1S/C27H39NO4/c1-5-6-23(32)9-12-26-14-24(10-7-20(2)29)13-25(15-26,11-8-21(3)30)17-27(16-24,18-26)19-28-22(4)31/h1H,6-19H2,2-4H3,(H,28,31)/t24-,25+,26?,27?
InChIKeyXFMGNCVWQOIJOA-HTTSFZEZSA-N
XLogP4.56
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Adamantan-1-yl-N-decyl-acetamide
CID 11382033
N-(3,7-dimethyloctyl)adamantane-1-carboxamide
CID 162672826
3,5,7-trimethyl-N-propyl-1-adamantanecarboxamide
CID 2886178
N-(methylpropyl)-2-(3-{[N-(methylpropyl)carbamoyl]methyl}adamantanyl)acetamide
CID 5221163
N-[4-(diethylamino)but-2-yn-1-yl]adamantane-1-carboxamide
CID 71792449
N-(prop-2-ynyl)tricyclo[3.3.1.1^3,7^]decane-1-carboxamide
CID 25568940
N-(adamantanylmethyl)-2-(3,5-dimethyladamantanyl)acetamide
CID 24208238
N-Isopentyl-1-adamantanecarboxamide
CID 585483
N-octadecyl 1-adamantanecarboxamide
CID 86008989
N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide
CID 102441620
1-admantyl N-acetylaminomethyl ketone
CID 129746501
N-(6-methylheptan-2-yl)adamantane-1-carboxamide
CID 133709009

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide?
The IUPAC name of N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide (CID 58390573) is N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide.
What is the SMILES notation for N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide?
The canonical SMILES for N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide is C#CCC(=O)CCC12CC3(CNC(C)=O)C[C@](CCC(C)=O)(C1)C[C@](CCC(C)=O)(C2)C3.
What is the InChIKey of N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide?
The InChIKey is XFMGNCVWQOIJOA-HTTSFZEZSA-N. The full InChI is InChI=1S/C27H39NO4/c1-5-6-23(32)9-12-26-14-24(10-7-20(2)29)13-25(15-26,11-8-21(3)30)17-27(16-24,18-26)19-28-22(4)31/h1H,6-19H2,2-4H3,(H,28,31)/t24-,25+,26?,27?.
What are the key properties of N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide?
N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide has a molecular weight of 441.61 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5S)-3,5-bis(3-oxobutyl)-7-(3-oxohex-5-ynyl)-1-adamantyl]methyl]acetamide is sourced from PubChem (CID 58390573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).