(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate

C58H101NO8 — CID 159387625

IUPAC(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESCCCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O.CCCCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C34H55NO5.C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-19-23-29(26-32-30(33(37)40-32)24-20-8-6-4-2)39-34(38)31(35-27-36)25-28-21-17-16-18-22-28;1-3-5-7-9-10-11-12-13-14-15-16-18-21(25)20-23-22(24(26)27-23)19-17-8-6-4-2/h16-18,21-22,27,29-32H,3-15,19-20,23-26H2,1-2H3,(H,35,36);21-23,25H,3-20H2,1-2H3/t29-,30-,31-,32-;21-,22+,23+/m01/s1
InChIKeyLLRXNBVBZXIABU-HYWANQJOSA-N
MW940.44 g/mol
LogP14.81
Rot. Bonds44

About (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate (PubChem CID 159387625) has the molecular formula C58H101NO8 and a molecular weight of 940.44 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
PubChem CID159387625
Molecular FormulaC58H101NO8
Molecular Weight940.44 g/mol
Exact Mass939.75
IUPAC Name(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESCCCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O.CCCCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C34H55NO5.C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-19-23-29(26-32-30(33(37)40-32)24-20-8-6-4-2)39-34(38)31(35-27-36)25-28-21-17-16-18-22-28;1-3-5-7-9-10-11-12-13-14-15-16-18-21(25)20-23-22(24(26)27-23)19-17-8-6-4-2/h16-18,21-22,27,29-32H,3-15,19-20,23-26H2,1-2H3,(H,35,36);21-23,25H,3-20H2,1-2H3/t29-,30-,31-,32-;21-,22+,23+/m01/s1
InChIKeyLLRXNBVBZXIABU-HYWANQJOSA-N
XLogP14.81
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.44
LogP ≤ 514.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 54332878
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 25140207
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 25140503
[(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-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 86743995
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 54151622
(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
CID 11842892
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
[(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 (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate (CID 159387625) is (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate is CCCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O.CCCCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The InChIKey is LLRXNBVBZXIABU-HYWANQJOSA-N. The full InChI is InChI=1S/C34H55NO5.C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-19-23-29(26-32-30(33(37)40-32)24-20-8-6-4-2)39-34(38)31(35-27-36)25-28-21-17-16-18-22-28;1-3-5-7-9-10-11-12-13-14-15-16-18-21(25)20-23-22(24(26)27-23)19-17-8-6-4-2/h16-18,21-22,27,29-32H,3-15,19-20,23-26H2,1-2H3,(H,35,36);21-23,25H,3-20H2,1-2H3/t29-,30-,31-,32-;21-,22+,23+/m01/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate has a molecular weight of 940.44 g/mol, XLogP of 14.81, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate is sourced from PubChem (CID 159387625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).