N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide

C29H53NO4 — CID 11420224

IUPACN-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)C(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C29H53NO4/c1-5-7-9-11-12-13-14-15-16-18-24(28(32)26(30-22-31)20-23(3)4)21-27-25(29(33)34-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChIKeyVLPQVVADYRNEPL-FWEHEUNISA-N
MW479.75 g/mol
LogP7.16
Rot. Bonds23

About N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide

N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide (PubChem CID 11420224) has the molecular formula C29H53NO4 and a molecular weight of 479.75 g/mol. Its IUPAC name is N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide.

Molecular Properties

Compound NameN-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
PubChem CID11420224
Molecular FormulaC29H53NO4
Molecular Weight479.75 g/mol
Exact Mass479.40
IUPAC NameN-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)C(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C29H53NO4/c1-5-7-9-11-12-13-14-15-16-18-24(28(32)26(30-22-31)20-23(3)4)21-27-25(29(33)34-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChIKeyVLPQVVADYRNEPL-FWEHEUNISA-N
XLogP7.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 169443055
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 54151622
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 86743995
[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 11038467
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 54332878
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
CID 87625175

Frequently Asked Questions

What is the IUPAC name of N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide?
The IUPAC name of N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide (CID 11420224) is N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide.
What is the SMILES notation for N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide?
The canonical SMILES for N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)C(=O)[C@H](CC(C)C)NC=O.
What is the InChIKey of N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide?
The InChIKey is VLPQVVADYRNEPL-FWEHEUNISA-N. The full InChI is InChI=1S/C29H53NO4/c1-5-7-9-11-12-13-14-15-16-18-24(28(32)26(30-22-31)20-23(3)4)21-27-25(29(33)34-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1.
What are the key properties of N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide?
N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide has a molecular weight of 479.75 g/mol, XLogP of 7.16, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide is sourced from PubChem (CID 11420224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).