(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide

C21H28N2O2 — CID 98144224

IUPAC(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H](C)C(N)=O)(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O2/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)23-14(2)18(22)24/h3-6,14-16H,7-12H2,1-2H3,(H2,22,24)(H,23,25)/t14-,15+,16+,20?,21?/m0/s1
InChIKeyFTGXSKRSTDEMGT-XJKVJRSZSA-N
MW340.47 g/mol
LogP2.82
Rot. Bonds4

About (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide

(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 98144224) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID98144224
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H](C)C(N)=O)(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O2/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)23-14(2)18(22)24/h3-6,14-16H,7-12H2,1-2H3,(H2,22,24)(H,23,25)/t14-,15+,16+,20?,21?/m0/s1
InChIKeyFTGXSKRSTDEMGT-XJKVJRSZSA-N
XLogP2.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
(5R,7R)-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98427691
(2S)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
CID 7375936
(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
CID 25397996
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide (CID 98144224) is (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H](C)C(N)=O)(C4)C2)C3)cc1.
What is the InChIKey of (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is FTGXSKRSTDEMGT-XJKVJRSZSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)23-14(2)18(22)24/h3-6,14-16H,7-12H2,1-2H3,(H2,22,24)(H,23,25)/t14-,15+,16+,20?,21?/m0/s1.
What are the key properties of (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide?
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98144224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).