6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate

C32H59NO6 — CID 158538535

IUPAC6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate
SMILESCCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(=O)CCC)CC(C)C
InChIInChI=1S/C32H59NO6/c1-7-9-10-11-12-15-19-30(35)33-29(23-26(5)6)32(37)39-21-17-14-13-16-20-38-31(36)27(22-25(3)4)24-28(34)18-8-2/h25-27,29H,7-24H2,1-6H3,(H,33,35)
InChIKeyZCYZBNPBIVLTFK-UHFFFAOYSA-N
MW553.83 g/mol
LogP7.34
Rot. Bonds25

About 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate

6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate (PubChem CID 158538535) has the molecular formula C32H59NO6 and a molecular weight of 553.83 g/mol. Its IUPAC name is 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate.

Molecular Properties

Compound Name6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate
PubChem CID158538535
Molecular FormulaC32H59NO6
Molecular Weight553.83 g/mol
Exact Mass553.43
IUPAC Name6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate
SMILESCCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(=O)CCC)CC(C)C
InChIInChI=1S/C32H59NO6/c1-7-9-10-11-12-15-19-30(35)33-29(23-26(5)6)32(37)39-21-17-14-13-16-20-38-31(36)27(22-25(3)4)24-28(34)18-8-2/h25-27,29H,7-24H2,1-6H3,(H,33,35)
InChIKeyZCYZBNPBIVLTFK-UHFFFAOYSA-N
XLogP7.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate with MolForge

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Related Compounds

methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
(3S)-3-(hexadecanoylamino)-4-(10-methylundecoxy)-4-oxobutanoic acid
CID 140617859
(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
CID 141331869
(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
CID 141331793
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018

Frequently Asked Questions

What is the IUPAC name of 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate?
The IUPAC name of 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate (CID 158538535) is 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate.
What is the SMILES notation for 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate?
The canonical SMILES for 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate is CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(=O)CCC)CC(C)C.
What is the InChIKey of 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate?
The InChIKey is ZCYZBNPBIVLTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO6/c1-7-9-10-11-12-15-19-30(35)33-29(23-26(5)6)32(37)39-21-17-14-13-16-20-38-31(36)27(22-25(3)4)24-28(34)18-8-2/h25-27,29H,7-24H2,1-6H3,(H,33,35).
What are the key properties of 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate?
6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate has a molecular weight of 553.83 g/mol, XLogP of 7.34, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate is sourced from PubChem (CID 158538535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).