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

C49H84N4O17 — CID 147970175

IUPAC18-[[(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
SMILESCCC(CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO
InChIInChI=1S/C49H84N4O17/c1-2-36(41(56)34-54)19-17-18-28-50-42(57)26-23-40(49(67)68)53-45(60)25-22-37(47(63)64)33-38(55)35-70-32-31-69-30-29-51-43(58)27-24-39(48(65)66)52-44(59)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-46(61)62/h36-37,39-40,54H,2-35H2,1H3,(H,50,57)(H,51,58)(H,52,59)(H,53,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t36?,37?,39-,40-/m0/s1
InChIKeyIREHYHUQNJNRSA-LNSAMIDESA-N
MW1001.22 g/mol
LogP4.48
Rot. Bonds49

About 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

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 (PubChem CID 147970175) has the molecular formula C49H84N4O17 and a molecular weight of 1001.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-[[(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
PubChem CID147970175
Molecular FormulaC49H84N4O17
Molecular Weight1001.22 g/mol
Exact Mass1000.58
IUPAC Name18-[[(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
SMILESCCC(CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO
InChIInChI=1S/C49H84N4O17/c1-2-36(41(56)34-54)19-17-18-28-50-42(57)26-23-40(49(67)68)53-45(60)25-22-37(47(63)64)33-38(55)35-70-32-31-69-30-29-51-43(58)27-24-39(48(65)66)52-44(59)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-46(61)62/h36-37,39-40,54H,2-35H2,1H3,(H,50,57)(H,51,58)(H,52,59)(H,53,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t36?,37?,39-,40-/m0/s1
InChIKeyIREHYHUQNJNRSA-LNSAMIDESA-N
XLogP4.48
TPSA338.43 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.22
LogP ≤ 54.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 162098602
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702
(2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 147961054
2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid
CID 159945717
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate
CID 161332688
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 148761724
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
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid
CID 88960125
(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 161153997
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;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen
CID 159699402
(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen
CID 158917824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO.
What is the InChIKey of 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?
The InChIKey is IREHYHUQNJNRSA-LNSAMIDESA-N. The full InChI is InChI=1S/C49H84N4O17/c1-2-36(41(56)34-54)19-17-18-28-50-42(57)26-23-40(49(67)68)53-45(60)25-22-37(47(63)64)33-38(55)35-70-32-31-69-30-29-51-43(58)27-24-39(48(65)66)52-44(59)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-46(61)62/h36-37,39-40,54H,2-35H2,1H3,(H,50,57)(H,51,58)(H,52,59)(H,53,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t36?,37?,39-,40-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1001.22 g/mol, XLogP of 4.48, 49 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147970175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).