N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide

C27H47N3O5 — CID 19039521

IUPACN-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide
SMILESCCCCNC(=O)C(C)CC(O)C(N)CC(CNC(=O)c1cccc(OCCCOC)c1)C(C)C
InChIInChI=1S/C27H47N3O5/c1-6-7-12-29-26(32)20(4)15-25(31)24(28)17-22(19(2)3)18-30-27(33)21-10-8-11-23(16-21)35-14-9-13-34-5/h8,10-11,16,19-20,22,24-25,31H,6-7,9,12-15,17-18,28H2,1-5H3,(H,29,32)(H,30,33)
InChIKeyMLNLAFLMEAXSGF-UHFFFAOYSA-N
MW493.69 g/mol
LogP3.12
Rot. Bonds18

About N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide

N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide (PubChem CID 19039521) has the molecular formula C27H47N3O5 and a molecular weight of 493.69 g/mol. Its IUPAC name is N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound NameN-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide
PubChem CID19039521
Molecular FormulaC27H47N3O5
Molecular Weight493.69 g/mol
Exact Mass493.35
IUPAC NameN-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide
SMILESCCCCNC(=O)C(C)CC(O)C(N)CC(CNC(=O)c1cccc(OCCCOC)c1)C(C)C
InChIInChI=1S/C27H47N3O5/c1-6-7-12-29-26(32)20(4)15-25(31)24(28)17-22(19(2)3)18-30-27(33)21-10-8-11-23(16-21)35-14-9-13-34-5/h8,10-11,16,19-20,22,24-25,31H,6-7,9,12-15,17-18,28H2,1-5H3,(H,29,32)(H,30,33)
InChIKeyMLNLAFLMEAXSGF-UHFFFAOYSA-N
XLogP3.12
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ebalzotan
CID 9797080
(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide
CID 9982638
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-N-(3-methoxypropyl)-2,8-dimethylnonanamide
CID 10051534
(2R,4S,5S,7S)-5-amino-N-(2-acetamidoethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide
CID 10324039
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-N-[3-(methylcarbamoyl)propyl]-2-(propan-2-yl)nonanamide
CID 23625484
(2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
CID 23625646
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-N-[(2S)-2-methyl-2-(methylcarbamoyl)ethyl]-2-(propan-2-yl)nonanamide
CID 23625797
(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide
CID 23626115
(2S,4S,5S,7S)-5-amino-N-(2-carbamoylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
CID 23626269
(2S,4S,5S,7S)-5-amino-N-(3-carbamoylpropyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
CID 23626271
(2S,4S,5S,7S)-5-amino-N-[(2S)-1-carbamoylpropan-2-yl]-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
CID 23626429
(2R,4S,5S,7S)-5-amino-N-(3-carbamoylpropyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide
CID 23626574

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide?
The IUPAC name of N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide (CID 19039521) is N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide.
What is the SMILES notation for N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide?
The canonical SMILES for N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide is CCCCNC(=O)C(C)CC(O)C(N)CC(CNC(=O)c1cccc(OCCCOC)c1)C(C)C.
What is the InChIKey of N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide?
The InChIKey is MLNLAFLMEAXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O5/c1-6-7-12-29-26(32)20(4)15-25(31)24(28)17-22(19(2)3)18-30-27(33)21-10-8-11-23(16-21)35-14-9-13-34-5/h8,10-11,16,19-20,22,24-25,31H,6-7,9,12-15,17-18,28H2,1-5H3,(H,29,32)(H,30,33).
What are the key properties of N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide?
N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide has a molecular weight of 493.69 g/mol, XLogP of 3.12, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-3-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 19039521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).