(4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid

C31H38N2O4 — CID 67334933

IUPAC(4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCc1cc(C)cc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C31H38N2O4/c1-19-9-20(2)11-26(10-19)24-3-5-25(6-4-24)29(36)33-27(7-8-28(34)35)30(37)32-18-31-15-21-12-22(16-31)14-23(13-21)17-31/h3-6,9-11,21-23,27H,7-8,12-18H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)/t21?,22?,23?,27-,31?/m0/s1
InChIKeyAMMIQLIVOSLTEF-LIKJAAGDSA-N
MW502.66 g/mol
LogP5.27
Rot. Bonds9

About (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid

(4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 67334933) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID67334933
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name(4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCc1cc(C)cc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C31H38N2O4/c1-19-9-20(2)11-26(10-19)24-3-5-25(6-4-24)29(36)33-27(7-8-28(34)35)30(37)32-18-31-15-21-12-22(16-31)14-23(13-21)17-31/h3-6,9-11,21-23,27H,7-8,12-18H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)/t21?,22?,23?,27-,31?/m0/s1
InChIKeyAMMIQLIVOSLTEF-LIKJAAGDSA-N
XLogP5.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid (CID 67334933) is (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid is Cc1cc(C)cc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is AMMIQLIVOSLTEF-LIKJAAGDSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-19-9-20(2)11-26(10-19)24-3-5-25(6-4-24)29(36)33-27(7-8-28(34)35)30(37)32-18-31-15-21-12-22(16-31)14-23(13-21)17-31/h3-6,9-11,21-23,27H,7-8,12-18H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)/t21?,22?,23?,27-,31?/m0/s1.
What are the key properties of (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
(4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 502.66 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67334933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).