(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate

C62H116N2O9 — CID 170975863

IUPAC(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN2CCCOCC2)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C62H116N2O9/c1-7-11-15-17-20-28-39-55(40-29-21-18-16-12-8-2)72-58(65)41-30-22-19-25-33-49-70-60(67)57-52-56(73-59(66)42-46-63-44-35-48-69-51-47-63)53-64(57)45-32-24-23-31-43-62(5,6)61(68)71-50-34-38-54(36-26-13-9-3)37-27-14-10-4/h54-57H,7-53H2,1-6H3/t56-,57-/m0/s1
InChIKeyPAHQHLQVPCOISC-KXLPFTAXSA-N
MW1033.61 g/mol
LogP15.46
Rot. Bonds48

About (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate (PubChem CID 170975863) has the molecular formula C62H116N2O9 and a molecular weight of 1033.61 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate
PubChem CID170975863
Molecular FormulaC62H116N2O9
Molecular Weight1033.61 g/mol
Exact Mass1032.87
IUPAC Name(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN2CCCOCC2)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C62H116N2O9/c1-7-11-15-17-20-28-39-55(40-29-21-18-16-12-8-2)72-58(65)41-30-22-19-25-33-49-70-60(67)57-52-56(73-59(66)42-46-63-44-35-48-69-51-47-63)53-64(57)45-32-24-23-31-43-62(5,6)61(68)71-50-34-38-54(36-26-13-9-3)37-27-14-10-4/h54-57H,7-53H2,1-6H3/t56-,57-/m0/s1
InChIKeyPAHQHLQVPCOISC-KXLPFTAXSA-N
XLogP15.46
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.61
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-4-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975927
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975825
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975966
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate
CID 170975897
[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975982
4-pentylnonyl 8-[(4S)-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]-4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyloxy]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174313573
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[5,5-dimethyl-6-[methyl(tridecan-3-yl)amino]-6-oxohexyl]pyrrolidine-2-carboxylate
CID 171562624
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
CID 170975829
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate?
The IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate (CID 170975863) is (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate?
The canonical SMILES for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN2CCCOCC2)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate?
The InChIKey is PAHQHLQVPCOISC-KXLPFTAXSA-N. The full InChI is InChI=1S/C62H116N2O9/c1-7-11-15-17-20-28-39-55(40-29-21-18-16-12-8-2)72-58(65)41-30-22-19-25-33-49-70-60(67)57-52-56(73-59(66)42-46-63-44-35-48-69-51-47-63)53-64(57)45-32-24-23-31-43-62(5,6)61(68)71-50-34-38-54(36-26-13-9-3)37-27-14-10-4/h54-57H,7-53H2,1-6H3/t56-,57-/m0/s1.
What are the key properties of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate?
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate has a molecular weight of 1033.61 g/mol, XLogP of 15.46, 48 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170975863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).