(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

C61H116N2O10 — CID 170975927

IUPAC(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
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN(CCO)CCO)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C61H116N2O10/c1-7-11-15-17-20-28-38-54(39-29-21-18-16-12-8-2)72-57(66)40-30-22-19-25-33-49-70-59(68)56-51-55(73-58(67)41-44-62(45-47-64)46-48-65)52-63(56)43-32-24-23-31-42-61(5,6)60(69)71-50-34-37-53(35-26-13-9-3)36-27-14-10-4/h53-56,64-65H,7-52H2,1-6H3/t55-,56-/m0/s1
InChIKeyZVUOSONWUDTEBA-ATMVKLMESA-N
MW1037.60 g/mol
LogP14.02
Rot. Bonds52

About (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

(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 (PubChem CID 170975927) has the molecular formula C61H116N2O10 and a molecular weight of 1037.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170975927
Molecular FormulaC61H116N2O10
Molecular Weight1037.60 g/mol
Exact Mass1036.86
IUPAC Name(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
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN(CCO)CCO)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C61H116N2O10/c1-7-11-15-17-20-28-38-54(39-29-21-18-16-12-8-2)72-57(66)40-30-22-19-25-33-49-70-59(68)56-51-55(73-58(67)41-44-62(45-47-64)46-48-65)52-63(56)43-32-24-23-31-42-61(5,6)60(69)71-50-34-37-53(35-26-13-9-3)36-27-14-10-4/h53-56,64-65H,7-52H2,1-6H3/t55-,56-/m0/s1
InChIKeyZVUOSONWUDTEBA-ATMVKLMESA-N
XLogP14.02
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.60
LogP ≤ 514.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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)-4-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[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
(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
(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
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
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
(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
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
(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
4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174305583

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN(CCO)CCO)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of (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?
The InChIKey is ZVUOSONWUDTEBA-ATMVKLMESA-N. The full InChI is InChI=1S/C61H116N2O10/c1-7-11-15-17-20-28-38-54(39-29-21-18-16-12-8-2)72-57(66)40-30-22-19-25-33-49-70-59(68)56-51-55(73-58(67)41-44-62(45-47-64)46-48-65)52-63(56)43-32-24-23-31-42-61(5,6)60(69)71-50-34-37-53(35-26-13-9-3)36-27-14-10-4/h53-56,64-65H,7-52H2,1-6H3/t55-,56-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1037.60 g/mol, XLogP of 14.02, 52 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170975927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).