1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate

C58H107N3O11 — CID 177227032

IUPAC1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCC(=O)OC1CC(C(=O)OCCN2CCN(C)CC2)N(C(=O)CCCCOC(=O)CCC(OCCCCCCC)OCCCCCCC)C1
InChIInChI=1S/C58H107N3O11/c1-6-10-14-18-20-24-32-50(33-25-21-19-15-11-7-2)71-55(64)35-26-27-36-56(65)72-51-48-52(58(66)70-47-43-60-41-39-59(5)40-42-60)61(49-51)53(62)34-28-31-44-67-54(63)37-38-57(68-45-29-22-16-12-8-3)69-46-30-23-17-13-9-4/h50-52,57H,6-49H2,1-5H3
InChIKeyRSHGCMZKHIVFHP-UHFFFAOYSA-N
MW1022.50 g/mol
LogP12.06
Rot. Bonds47

About 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate

1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate (PubChem CID 177227032) has the molecular formula C58H107N3O11 and a molecular weight of 1022.50 g/mol. Its IUPAC name is 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate.

Molecular Properties

Compound Name1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate
PubChem CID177227032
Molecular FormulaC58H107N3O11
Molecular Weight1022.50 g/mol
Exact Mass1021.79
IUPAC Name1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCC(=O)OC1CC(C(=O)OCCN2CCN(C)CC2)N(C(=O)CCCCOC(=O)CCC(OCCCCCCC)OCCCCCCC)C1
InChIInChI=1S/C58H107N3O11/c1-6-10-14-18-20-24-32-50(33-25-21-19-15-11-7-2)71-55(64)35-26-27-36-56(65)72-51-48-52(58(66)70-47-43-60-41-39-59(5)40-42-60)61(49-51)53(62)34-28-31-44-67-54(63)37-38-57(68-45-29-22-16-12-8-3)69-46-30-23-17-13-9-4/h50-52,57H,6-49H2,1-5H3
InChIKeyRSHGCMZKHIVFHP-UHFFFAOYSA-N
XLogP12.06
TPSA150.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.50
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 170285211
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700
7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 178117506
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate?
The IUPAC name of 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate (CID 177227032) is 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate.
What is the SMILES notation for 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate?
The canonical SMILES for 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCC(=O)OC1CC(C(=O)OCCN2CCN(C)CC2)N(C(=O)CCCCOC(=O)CCC(OCCCCCCC)OCCCCCCC)C1.
What is the InChIKey of 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate?
The InChIKey is RSHGCMZKHIVFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H107N3O11/c1-6-10-14-18-20-24-32-50(33-25-21-19-15-11-7-2)71-55(64)35-26-27-36-56(65)72-51-48-52(58(66)70-47-43-60-41-39-59(5)40-42-60)61(49-51)53(62)34-28-31-44-67-54(63)37-38-57(68-45-29-22-16-12-8-3)69-46-30-23-17-13-9-4/h50-52,57H,6-49H2,1-5H3.
What are the key properties of 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate?
1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate has a molecular weight of 1022.50 g/mol, XLogP of 12.06, 47 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate is sourced from PubChem (CID 177227032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).