[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate

C30H51NO5 — CID 11038467

IUPAC[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate
SMILESCCCCC/C=C\C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C30H51NO5/c1-6-7-8-9-10-11-12-13-14-18-25(35-30(34)27(31-22-32)20-24(4)5)21-28-26(29(33)36-28)19-16-15-17-23(2)3/h10-11,13-14,22-28H,6-9,12,15-21H2,1-5H3,(H,31,32)/b11-10-,14-13-/t25-,26-,27-,28-/m0/s1
InChIKeyFLFPAKILCFIPHT-CEFULKORSA-N
MW505.74 g/mol
LogP6.68
Rot. Bonds21

About [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate

[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate (PubChem CID 11038467) has the molecular formula C30H51NO5 and a molecular weight of 505.74 g/mol. Its IUPAC name is [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate
PubChem CID11038467
Molecular FormulaC30H51NO5
Molecular Weight505.74 g/mol
Exact Mass505.38
IUPAC Name[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate
SMILESCCCCC/C=C\C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C30H51NO5/c1-6-7-8-9-10-11-12-13-14-18-25(35-30(34)27(31-22-32)20-24(4)5)21-28-26(29(33)36-28)19-16-15-17-23(2)3/h10-11,13-14,22-28H,6-9,12,15-21H2,1-5H3,(H,31,32)/b11-10-,14-13-/t25-,26-,27-,28-/m0/s1
InChIKeyFLFPAKILCFIPHT-CEFULKORSA-N
XLogP6.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate with MolForge

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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
[(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate
CID 6438672
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
[(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate
CID 125427498
1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
CID 87625175
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
CID 11420224
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate
CID 45378906

Frequently Asked Questions

What is the IUPAC name of [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate?
The IUPAC name of [(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) is [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate.
What is the SMILES notation for [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate?
The canonical SMILES for [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate is CCCCC/C=C\C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O.
What is the InChIKey of [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate?
The InChIKey is FLFPAKILCFIPHT-CEFULKORSA-N. The full InChI is InChI=1S/C30H51NO5/c1-6-7-8-9-10-11-12-13-14-18-25(35-30(34)27(31-22-32)20-24(4)5)21-28-26(29(33)36-28)19-16-15-17-23(2)3/h10-11,13-14,22-28H,6-9,12,15-21H2,1-5H3,(H,31,32)/b11-10-,14-13-/t25-,26-,27-,28-/m0/s1.
What are the key properties of [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate?
[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate has a molecular weight of 505.74 g/mol, XLogP of 6.68, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate is sourced from PubChem (CID 11038467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).