N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide

C25H41NO4 — CID 58572054

IUPACN-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide
SMILESCCCCCCCC(O)CCC(NC(C)=O)C(=O)C[C@H](COC)Cc1ccccc1
InChIInChI=1S/C25H41NO4/c1-4-5-6-7-11-14-23(28)15-16-24(26-20(2)27)25(29)18-22(19-30-3)17-21-12-9-8-10-13-21/h8-10,12-13,22-24,28H,4-7,11,14-19H2,1-3H3,(H,26,27)/t22-,23?,24?/m1/s1
InChIKeyOVPXTMAKVBZIFS-ZKMFCFPVSA-N
MW419.61 g/mol
LogP4.46
Rot. Bonds17

About N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide

N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide (PubChem CID 58572054) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide
PubChem CID58572054
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC NameN-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide
SMILESCCCCCCCC(O)CCC(NC(C)=O)C(=O)C[C@H](COC)Cc1ccccc1
InChIInChI=1S/C25H41NO4/c1-4-5-6-7-11-14-23(28)15-16-24(26-20(2)27)25(29)18-22(19-30-3)17-21-12-9-8-10-13-21/h8-10,12-13,22-24,28H,4-7,11,14-19H2,1-3H3,(H,26,27)/t22-,23?,24?/m1/s1
InChIKeyOVPXTMAKVBZIFS-ZKMFCFPVSA-N
XLogP4.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Skf 107457
CID 444196
(3S,6S,9S,12S)-3-benzyl-9,12-di-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 25154747
(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
CID 6323478
(3S,6S,9S,12S)-3-benzyl-12-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 44571997
(3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 44572034
(3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 44572035
(S)-N-[(S)-1-((S)-2-Hydroxy-1-isobutyl-octylcarbamoyl)-2-methyl-propyl]-3-methyl-2-(3-phenyl-propionylamino)-butyramide
CID 11800384
deamino-Leu-Leu-bAla(2R-OH,3S-CH2cHex)-Bn
CID 44272595
(2S)-2-acetamido-N-[(2S,3S,4R,7S)-7-acetamido-4-benzyl-3-hydroxy-8-methyl-6-oxo-1-phenylnonan-2-yl]-3-methylbutanamide
CID 44294811
(2S)-2-acetamido-N-[(3S,6R,7S,8S)-8-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-benzyl-7-hydroxy-2-methyl-4-oxo-9-phenylnonan-3-yl]-3-methylbutanamide
CID 44295108
methyl (2S,5S)-5-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate
CID 44313330
methyl (2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 44314202

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide?
The IUPAC name of N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide (CID 58572054) is N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide?
The canonical SMILES for N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide is CCCCCCCC(O)CCC(NC(C)=O)C(=O)C[C@H](COC)Cc1ccccc1.
What is the InChIKey of N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide?
The InChIKey is OVPXTMAKVBZIFS-ZKMFCFPVSA-N. The full InChI is InChI=1S/C25H41NO4/c1-4-5-6-7-11-14-23(28)15-16-24(26-20(2)27)25(29)18-22(19-30-3)17-21-12-9-8-10-13-21/h8-10,12-13,22-24,28H,4-7,11,14-19H2,1-3H3,(H,26,27)/t22-,23?,24?/m1/s1.
What are the key properties of N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide?
N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide has a molecular weight of 419.61 g/mol, XLogP of 4.46, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-benzyl-8-hydroxy-1-methoxy-4-oxopentadecan-5-yl]acetamide is sourced from PubChem (CID 58572054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).