hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate

C32H63N3O5S — CID 158594618

IUPAChexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCCN(C)C
InChIInChI=1S/C32H63N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-40-31(38)22-20-25-41-27-28(33)32(39)34-29(26-36)30(37)21-17-18-23-35(2)3/h28-29,36H,4-27,33H2,1-3H3,(H,34,39)/t28-,29-/m0/s1
InChIKeyKMVRFNIMMAGLBK-VMPREFPWSA-N
MW601.94 g/mol
LogP5.63
Rot. Bonds30

About hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate

hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate (PubChem CID 158594618) has the molecular formula C32H63N3O5S and a molecular weight of 601.94 g/mol. Its IUPAC name is hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate.

Molecular Properties

Compound Namehexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
PubChem CID158594618
Molecular FormulaC32H63N3O5S
Molecular Weight601.94 g/mol
Exact Mass601.45
IUPAC Namehexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCCN(C)C
InChIInChI=1S/C32H63N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-40-31(38)22-20-25-41-27-28(33)32(39)34-29(26-36)30(37)21-17-18-23-35(2)3/h28-29,36H,4-27,33H2,1-3H3,(H,34,39)/t28-,29-/m0/s1
InChIKeyKMVRFNIMMAGLBK-VMPREFPWSA-N
XLogP5.63
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.94
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate with MolForge

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Related Compounds

2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
CID 118524215
2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
CID 90297419
[(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate
CID 167551654
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
[9-[[(2R)-1-[3-(dimethylamino)propoxy]-3-[[(2R)-3-[3-(dimethylamino)propoxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788307
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate
CID 167669166
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90286176
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
CID 123991280
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate?
The IUPAC name of hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate (CID 158594618) is hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate.
What is the SMILES notation for hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate?
The canonical SMILES for hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate is CCCCCCCCCCCCCCCCOC(=O)CCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCCN(C)C.
What is the InChIKey of hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate?
The InChIKey is KMVRFNIMMAGLBK-VMPREFPWSA-N. The full InChI is InChI=1S/C32H63N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-40-31(38)22-20-25-41-27-28(33)32(39)34-29(26-36)30(37)21-17-18-23-35(2)3/h28-29,36H,4-27,33H2,1-3H3,(H,34,39)/t28-,29-/m0/s1.
What are the key properties of hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate?
hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate has a molecular weight of 601.94 g/mol, XLogP of 5.63, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate is sourced from PubChem (CID 158594618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).