3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide

C23H33N3O4S — CID 26958401

IUPAC3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O4S/c1-15(19-3-5-20(6-4-19)31(2,29)30)25-21(27)7-8-24-22(28)26-23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,15-18H,7-14H2,1-2H3,(H,25,27)(H2,24,26,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyUZMFLEVNDUCXRA-SCUMNGBJSA-N
MW447.60 g/mol
LogP2.93
Rot. Bonds7

About 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide

3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 26958401) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID26958401
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O4S/c1-15(19-3-5-20(6-4-19)31(2,29)30)25-21(27)7-8-24-22(28)26-23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,15-18H,7-14H2,1-2H3,(H,25,27)(H2,24,26,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyUZMFLEVNDUCXRA-SCUMNGBJSA-N
XLogP2.93
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-methylsulfonylphenyl)ethylcarbamoylamino]-N-propylpropanamide
CID 55924438
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
CID 119224010
3-[(4-bromophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 55433081
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51292727
3-(1-adamantylcarbamoylamino)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
CID 55978145
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
1-(1-adamantyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 2942269
3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 51247309

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide (CID 26958401) is 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide is C[C@H](NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is UZMFLEVNDUCXRA-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-15(19-3-5-20(6-4-19)31(2,29)30)25-21(27)7-8-24-22(28)26-23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,15-18H,7-14H2,1-2H3,(H,25,27)(H2,24,26,28)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 447.60 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 26958401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).