heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate

C38H72N2O6S — CID 171634332

IUPACheptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)C(CSCCC(=O)OCCCCCC)CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C38H72N2O6S/c1-4-7-10-13-15-17-21-35(22-18-16-14-11-8-5-2)46-38(43)34(33-47-31-23-37(42)45-28-19-12-9-6-3)32-36(41)39-24-20-25-40-26-29-44-30-27-40/h34-35H,4-33H2,1-3H3,(H,39,41)
InChIKeyZVQLEOMGDKWFKV-UHFFFAOYSA-N
MW685.07 g/mol
LogP8.49
Rot. Bonds32

About heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate

heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate (PubChem CID 171634332) has the molecular formula C38H72N2O6S and a molecular weight of 685.07 g/mol. Its IUPAC name is heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
PubChem CID171634332
Molecular FormulaC38H72N2O6S
Molecular Weight685.07 g/mol
Exact Mass684.51
IUPAC Nameheptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)C(CSCCC(=O)OCCCCCC)CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C38H72N2O6S/c1-4-7-10-13-15-17-21-35(22-18-16-14-11-8-5-2)46-38(43)34(33-47-31-23-37(42)45-28-19-12-9-6-3)32-36(41)39-24-20-25-40-26-29-44-30-27-40/h34-35H,4-33H2,1-3H3,(H,39,41)
InChIKeyZVQLEOMGDKWFKV-UHFFFAOYSA-N
XLogP8.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.07
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634513
heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634358
hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate
CID 171634338
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
2-morpholin-4-ylethyl octanoate
CID 23118480
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate
CID 177270174
dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
CID 176951985

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The IUPAC name of heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate (CID 171634332) is heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate.
What is the SMILES notation for heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The canonical SMILES for heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate is CCCCCCCCC(CCCCCCCC)OC(=O)C(CSCCC(=O)OCCCCCC)CC(=O)NCCCN1CCOCC1.
What is the InChIKey of heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The InChIKey is ZVQLEOMGDKWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O6S/c1-4-7-10-13-15-17-21-35(22-18-16-14-11-8-5-2)46-38(43)34(33-47-31-23-37(42)45-28-19-12-9-6-3)32-36(41)39-24-20-25-40-26-29-44-30-27-40/h34-35H,4-33H2,1-3H3,(H,39,41).
What are the key properties of heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate has a molecular weight of 685.07 g/mol, XLogP of 8.49, 32 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 171634332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).