[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

C24H33N3O4 — CID 25337612

IUPAC[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1)(C3)C2
InChIInChI=1S/C24H33N3O4/c1-15(21(29)25-19-5-7-20(8-6-19)27(3)4)31-22(30)23-10-17-9-18(11-23)13-24(12-17,14-23)26-16(2)28/h5-8,15,17-18H,9-14H2,1-4H3,(H,25,29)(H,26,28)/t15-,17-,18+,23?,24?/m0/s1
InChIKeyBDUQRBNMUPKNKI-YJZCBDCGSA-N
MW427.55 g/mol
LogP3.10
Rot. Bonds6

About [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 25337612) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID25337612
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1)(C3)C2
InChIInChI=1S/C24H33N3O4/c1-15(21(29)25-19-5-7-20(8-6-19)27(3)4)31-22(30)23-10-17-9-18(11-23)13-24(12-17,14-23)26-16(2)28/h5-8,15,17-18H,9-14H2,1-4H3,(H,25,29)(H,26,28)/t15-,17-,18+,23?,24?/m0/s1
InChIKeyBDUQRBNMUPKNKI-YJZCBDCGSA-N
XLogP3.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361133
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 55372437
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337929
N'-(1-adamantyl)-N-[4-(dimethylamino)phenyl]oxamide
CID 108527915
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3451101

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 25337612) is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1)(C3)C2.
What is the InChIKey of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is BDUQRBNMUPKNKI-YJZCBDCGSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-15(21(29)25-19-5-7-20(8-6-19)27(3)4)31-22(30)23-10-17-9-18(11-23)13-24(12-17,14-23)26-16(2)28/h5-8,15,17-18H,9-14H2,1-4H3,(H,25,29)(H,26,28)/t15-,17-,18+,23?,24?/m0/s1.
What are the key properties of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 25337612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).