16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide

C188H356N16O42 — CID 160831218

IUPAC16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide
SMILESCC(C)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC(C)(C)C.CC(C)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)CC(C)(C)C.CCCCCCCCCCCCCCCC(=O)CC(CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(C)C)C(=O)CC(C)(C)C)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C50H92N4O13.C50H94N4O11.C44H84N4O10.C44H86N4O8/c1-40(2)54-43(44(56)39-50(3,4)5)21-18-19-27-51-46(58)25-30-64-34-37-67-33-29-53-47(59)26-31-65-35-36-66-32-28-52-45(57)24-23-41(49(62)63)38-42(55)20-16-14-12-10-8-6-7-9-11-13-15-17-22-48(60)61;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-43(55)39-42(49(60)61)24-25-46(57)52-29-33-64-37-36-63-32-27-48(59)53-30-34-65-38-35-62-31-26-47(58)51-28-21-20-23-44(54-41(2)3)45(56)40-50(4,5)6;1-37(2)48-38(39(49)36-44(3,4)5)20-18-19-25-45-41(51)23-28-55-32-35-58-31-27-47-42(52)24-29-56-33-34-57-30-26-46-40(50)21-16-14-12-10-8-6-7-9-11-13-15-17-22-43(53)54;1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(50)46-27-31-55-35-34-54-30-25-43(52)47-28-32-56-36-33-53-29-24-42(51)45-26-21-20-22-39(48-38(2)3)40(49)37-44(4,5)6/h40-41,43,54H,6-39H2,1-5H3,(H,51,58)(H,52,57)(H,53,59)(H,60,61)(H,62,63);41-42,44,54H,7-40H2,1-6H3,(H,51,58)(H,52,57)(H,53,59)(H,60,61);37-38,48H,6-36H2,1-5H3,(H,45,51)(H,46,50)(H,47,52)(H,53,54);38-39,48H,7-37H2,1-6H3,(H,45,51)(H,46,50)(H,47,52)
InChIKeySGVCDFRZULBBCY-UHFFFAOYSA-N
MW3512.99 g/mol
LogP27.83
Rot. Bonds178

About 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide

16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide (PubChem CID 160831218) has the molecular formula C188H356N16O42 and a molecular weight of 3512.99 g/mol. Its IUPAC name is 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide.

Molecular Properties

Compound Name16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide
PubChem CID160831218
Molecular FormulaC188H356N16O42
Molecular Weight3512.99 g/mol
Exact Mass3510.62
IUPAC Name16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide
SMILESCC(C)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC(C)(C)C.CC(C)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)CC(C)(C)C.CCCCCCCCCCCCCCCC(=O)CC(CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(C)C)C(=O)CC(C)(C)C)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C50H92N4O13.C50H94N4O11.C44H84N4O10.C44H86N4O8/c1-40(2)54-43(44(56)39-50(3,4)5)21-18-19-27-51-46(58)25-30-64-34-37-67-33-29-53-47(59)26-31-65-35-36-66-32-28-52-45(57)24-23-41(49(62)63)38-42(55)20-16-14-12-10-8-6-7-9-11-13-15-17-22-48(60)61;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-43(55)39-42(49(60)61)24-25-46(57)52-29-33-64-37-36-63-32-27-48(59)53-30-34-65-38-35-62-31-26-47(58)51-28-21-20-23-44(54-41(2)3)45(56)40-50(4,5)6;1-37(2)48-38(39(49)36-44(3,4)5)20-18-19-25-45-41(51)23-28-55-32-35-58-31-27-47-42(52)24-29-56-33-34-57-30-26-46-40(50)21-16-14-12-10-8-6-7-9-11-13-15-17-22-43(53)54;1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(50)46-27-31-55-35-34-54-30-25-43(52)47-28-32-56-36-33-53-29-24-42(51)45-26-21-20-22-39(48-38(2)3)40(49)37-44(4,5)6/h40-41,43,54H,6-39H2,1-5H3,(H,51,58)(H,52,57)(H,53,59)(H,60,61)(H,62,63);41-42,44,54H,7-40H2,1-6H3,(H,51,58)(H,52,57)(H,53,59)(H,60,61);37-38,48H,6-36H2,1-5H3,(H,45,51)(H,46,50)(H,47,52)(H,53,54);38-39,48H,7-37H2,1-6H3,(H,45,51)(H,46,50)(H,47,52)
InChIKeySGVCDFRZULBBCY-UHFFFAOYSA-N
XLogP27.83
TPSA796.62 Ų
H-Bond Donors20
H-Bond Acceptors42
Rotatable Bonds178
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003512.99
LogP ≤ 527.83
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide 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

(2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)
CID 158100253
19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid
CID 161485622
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid
CID 58249279
13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
CID 159055504
12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid
CID 159019118
11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 158432822
14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
CID 159699404
18-[[(1S)-1-carboxy-4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 147970175
(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 148653470
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoicosanoic acid;N-[3-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-3-oxopropyl]dodecanamide;carbon dioxide
CID 163997973
(2R)-2-[6-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
CID 159697900

Frequently Asked Questions

What is the IUPAC name of 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide?
The IUPAC name of 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide (CID 160831218) is 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide.
What is the SMILES notation for 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide?
The canonical SMILES for 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide is CC(C)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC(C)(C)C.CC(C)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)CC(C)(C)C.CCCCCCCCCCCCCCCC(=O)CC(CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(C)C)C(=O)CC(C)(C)C)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCCC(NC(C)C)C(=O)CC(C)(C)C.
What is the InChIKey of 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide?
The InChIKey is SGVCDFRZULBBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92N4O13.C50H94N4O11.C44H84N4O10.C44H86N4O8/c1-40(2)54-43(44(56)39-50(3,4)5)21-18-19-27-51-46(58)25-30-64-34-37-67-33-29-53-47(59)26-31-65-35-36-66-32-28-52-45(57)24-23-41(49(62)63)38-42(55)20-16-14-12-10-8-6-7-9-11-13-15-17-22-48(60)61;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-43(55)39-42(49(60)61)24-25-46(57)52-29-33-64-37-36-63-32-27-48(59)53-30-34-65-38-35-62-31-26-47(58)51-28-21-20-23-44(54-41(2)3)45(56)40-50(4,5)6;1-37(2)48-38(39(49)36-44(3,4)5)20-18-19-25-45-41(51)23-28-55-32-35-58-31-27-47-42(52)24-29-56-33-34-57-30-26-46-40(50)21-16-14-12-10-8-6-7-9-11-13-15-17-22-43(53)54;1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(50)46-27-31-55-35-34-54-30-25-43(52)47-28-32-56-36-33-53-29-24-42(51)45-26-21-20-22-39(48-38(2)3)40(49)37-44(4,5)6/h40-41,43,54H,6-39H2,1-5H3,(H,51,58)(H,52,57)(H,53,59)(H,60,61)(H,62,63);41-42,44,54H,7-40H2,1-6H3,(H,51,58)(H,52,57)(H,53,59)(H,60,61);37-38,48H,6-36H2,1-5H3,(H,45,51)(H,46,50)(H,47,52)(H,53,54);38-39,48H,7-37H2,1-6H3,(H,45,51)(H,46,50)(H,47,52).
What are the key properties of 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide?
16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide has a molecular weight of 3512.99 g/mol, XLogP of 27.83, 178 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide is sourced from PubChem (CID 160831218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).