(4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C25H39N3O4 — CID 70041889

IUPAC(4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)O[C@@H](CCCCCC(=O)Nc2ccccc2N)[C@H](CC2CCCCC2)N1C(=O)O
InChIInChI=1S/C25H39N3O4/c1-25(2)28(24(30)31)21(17-18-11-5-3-6-12-18)22(32-25)15-7-4-8-16-23(29)27-20-14-10-9-13-19(20)26/h9-10,13-14,18,21-22H,3-8,11-12,15-17,26H2,1-2H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyLSNZPNSBMSRKED-VXKWHMMOSA-N
MW445.60 g/mol
LogP5.61
Rot. Bonds9

About (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 70041889) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID70041889
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)O[C@@H](CCCCCC(=O)Nc2ccccc2N)[C@H](CC2CCCCC2)N1C(=O)O
InChIInChI=1S/C25H39N3O4/c1-25(2)28(24(30)31)21(17-18-11-5-3-6-12-18)22(32-25)15-7-4-8-16-23(29)27-20-14-10-9-13-19(20)26/h9-10,13-14,18,21-22H,3-8,11-12,15-17,26H2,1-2H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyLSNZPNSBMSRKED-VXKWHMMOSA-N
XLogP5.61
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 68839220
N-(2-aminophenyl)-2-cyclopentylacetamide;hydrochloride
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N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
N-(2-aminophenyl)-3-cyclohexyl-2-methylpropanamide
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N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 19893675
N-(2-aminophenyl)-3-cyclohexylbutanamide;hydrochloride
CID 119422685
N-(2-aminophenyl)-2-(4,4-dimethylcyclohexyl)oxyacetamide
CID 114340601
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide
CID 45137576

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 70041889) is (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)O[C@@H](CCCCCC(=O)Nc2ccccc2N)[C@H](CC2CCCCC2)N1C(=O)O.
What is the InChIKey of (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is LSNZPNSBMSRKED-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-25(2)28(24(30)31)21(17-18-11-5-3-6-12-18)22(32-25)15-7-4-8-16-23(29)27-20-14-10-9-13-19(20)26/h9-10,13-14,18,21-22H,3-8,11-12,15-17,26H2,1-2H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 445.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[6-(2-aminoanilino)-6-oxohexyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 70041889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).