[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

C44H82N4O10S2 — CID 164788307

IUPAC[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
SMILESCCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OCCCN(C)C)C(=O)OCCCN(C)C
InChIInChI=1S/C44H82N4O10S2/c1-7-9-11-15-20-26-41(51)55-31-22-18-14-13-17-19-25-39(49)45-37(43(53)57-32-23-29-47(3)4)35-59-60-36-38(44(54)58-33-24-30-48(5)6)46-40(50)28-34-56-42(52)27-21-16-12-10-8-2/h37-38H,7-36H2,1-6H3,(H,45,49)(H,46,50)/t37-,38-/m0/s1
InChIKeyGJZKDZSJUREGEN-UWXQCODUSA-N
MW891.29 g/mol
LogP7.26
Rot. Bonds41

About [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

[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 (PubChem CID 164788307) has the molecular formula C44H82N4O10S2 and a molecular weight of 891.29 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164788307
Molecular FormulaC44H82N4O10S2
Molecular Weight891.29 g/mol
Exact Mass890.55
IUPAC Name[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
SMILESCCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OCCCN(C)C)C(=O)OCCCN(C)C
InChIInChI=1S/C44H82N4O10S2/c1-7-9-11-15-20-26-41(51)55-31-22-18-14-13-17-19-25-39(49)45-37(43(53)57-32-23-29-47(3)4)35-59-60-36-38(44(54)58-33-24-30-48(5)6)46-40(50)28-34-56-42(52)27-21-16-12-10-8-2/h37-38H,7-36H2,1-6H3,(H,45,49)(H,46,50)/t37-,38-/m0/s1
InChIKeyGJZKDZSJUREGEN-UWXQCODUSA-N
XLogP7.26
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.29
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788296
[9-[[(2R)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-[[(2R)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788306
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
nonyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709301
undecyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709435

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCC(=O)OCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCOC(=O)CCCCCCC)C(=O)OCCCN(C)C)C(=O)OCCCN(C)C.
What is the InChIKey of [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?
The InChIKey is GJZKDZSJUREGEN-UWXQCODUSA-N. The full InChI is InChI=1S/C44H82N4O10S2/c1-7-9-11-15-20-26-41(51)55-31-22-18-14-13-17-19-25-39(49)45-37(43(53)57-32-23-29-47(3)4)35-59-60-36-38(44(54)58-33-24-30-48(5)6)46-40(50)28-34-56-42(52)27-21-16-12-10-8-2/h37-38H,7-36H2,1-6H3,(H,45,49)(H,46,50)/t37-,38-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 891.29 g/mol, XLogP of 7.26, 41 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164788307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).