(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

C60H113N3O9 — CID 170975897

IUPAC(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
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CC(=O)NCCNC)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C60H113N3O9/c1-8-12-16-18-21-29-39-52(40-30-22-19-17-13-9-2)71-56(65)41-31-23-20-26-34-46-69-58(67)54-48-53(72-57(66)49-55(64)62-44-43-61-7)50-63(54)45-33-25-24-32-42-60(5,6)59(68)70-47-35-38-51(36-27-14-10-3)37-28-15-11-4/h51-54,61H,8-50H2,1-7H3,(H,62,64)/t53-,54-/m0/s1
InChIKeyXADXLBHUFIUTEB-PJYGOTMFSA-N
MW1020.58 g/mol
LogP14.07
Rot. Bonds50

About (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

(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 (PubChem CID 170975897) has the molecular formula C60H113N3O9 and a molecular weight of 1020.58 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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate
PubChem CID170975897
Molecular FormulaC60H113N3O9
Molecular Weight1020.58 g/mol
Exact Mass1019.85
IUPAC Name(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
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CC(=O)NCCNC)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C60H113N3O9/c1-8-12-16-18-21-29-39-52(40-30-22-19-17-13-9-2)71-56(65)41-31-23-20-26-34-46-69-58(67)54-48-53(72-57(66)49-55(64)62-44-43-61-7)50-63(54)45-33-25-24-32-42-60(5,6)59(68)70-47-35-38-51(36-27-14-10-3)37-28-15-11-4/h51-54,61H,8-50H2,1-7H3,(H,62,64)/t53-,54-/m0/s1
InChIKeyXADXLBHUFIUTEB-PJYGOTMFSA-N
XLogP14.07
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.58
LogP ≤ 514.07
H-Bond Donors ≤ 52
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate
CID 170975863
[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-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
(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-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576

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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate (CID 170975897) is (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.
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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CC(=O)NCCNC)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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate?
The InChIKey is XADXLBHUFIUTEB-PJYGOTMFSA-N. The full InChI is InChI=1S/C60H113N3O9/c1-8-12-16-18-21-29-39-52(40-30-22-19-17-13-9-2)71-56(65)41-31-23-20-26-34-46-69-58(67)54-48-53(72-57(66)49-55(64)62-44-43-61-7)50-63(54)45-33-25-24-32-42-60(5,6)59(68)70-47-35-38-51(36-27-14-10-3)37-28-15-11-4/h51-54,61H,8-50H2,1-7H3,(H,62,64)/t53-,54-/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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate?
(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 has a molecular weight of 1020.58 g/mol, XLogP of 14.07, 50 rotatable bonds, 2 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-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 170975897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).