6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate

C38H65N3O4 — CID 177261459

IUPAC6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCCCOC(=O)[C@H](N)Cc1cn(C)c2ccccc12
InChIInChI=1S/C38H65N3O4/c1-4-6-8-10-11-15-23-32(22-14-9-7-5-2)37(42)44-28-20-13-12-18-26-40-27-19-21-29-45-38(43)35(39)30-33-31-41(3)36-25-17-16-24-34(33)36/h16-17,24-25,31-32,35,40H,4-15,18-23,26-30,39H2,1-3H3/t32?,35-/m1/s1
InChIKeyZCNSPLGCRUTUTK-IJLUWNCYSA-N
MW627.96 g/mol
LogP8.40
Rot. Bonds28

About 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate

6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate (PubChem CID 177261459) has the molecular formula C38H65N3O4 and a molecular weight of 627.96 g/mol. Its IUPAC name is 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate
PubChem CID177261459
Molecular FormulaC38H65N3O4
Molecular Weight627.96 g/mol
Exact Mass627.50
IUPAC Name6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCCCOC(=O)[C@H](N)Cc1cn(C)c2ccccc12
InChIInChI=1S/C38H65N3O4/c1-4-6-8-10-11-15-23-32(22-14-9-7-5-2)37(42)44-28-20-13-12-18-26-40-27-19-21-29-45-38(43)35(39)30-33-31-41(3)36-25-17-16-24-34(33)36/h16-17,24-25,31-32,35,40H,4-15,18-23,26-30,39H2,1-3H3/t32?,35-/m1/s1
InChIKeyZCNSPLGCRUTUTK-IJLUWNCYSA-N
XLogP8.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.96
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

2-(dimethylamino)ethyl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400954
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 175993057
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 164552041
methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate
CID 58756850
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
CID 168955498
butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate
CID 163632135
hexyl 1-methylindole-3-carboxylate
CID 135057842
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate (CID 177261459) is 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCCCOC(=O)[C@H](N)Cc1cn(C)c2ccccc12.
What is the InChIKey of 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate?
The InChIKey is ZCNSPLGCRUTUTK-IJLUWNCYSA-N. The full InChI is InChI=1S/C38H65N3O4/c1-4-6-8-10-11-15-23-32(22-14-9-7-5-2)37(42)44-28-20-13-12-18-26-40-27-19-21-29-45-38(43)35(39)30-33-31-41(3)36-25-17-16-24-34(33)36/h16-17,24-25,31-32,35,40H,4-15,18-23,26-30,39H2,1-3H3/t32?,35-/m1/s1.
What are the key properties of 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate?
6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate has a molecular weight of 627.96 g/mol, XLogP of 8.40, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 177261459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).