18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C51H89N7O20 — CID 145058888

IUPAC18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C51H89N7O20/c52-37(48(67)68)17-15-16-26-53-41(59)23-21-40(51(73)74)58-46(64)36-78-34-32-76-30-28-55-45(63)35-77-33-31-75-29-27-54-42(60)24-20-38(49(69)70)57-44(62)25-22-39(50(71)72)56-43(61)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-47(65)66/h37-40H,1-36,52H2,(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,62)(H,58,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t37-,38?,39-,40-/m0/s1
InChIKeyYUUDKNSHAGREPG-SXWICGLRSA-N
MW1120.30 g/mol
LogP1.36
Rot. Bonds54

About 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 145058888) has the molecular formula C51H89N7O20 and a molecular weight of 1120.30 g/mol. Its IUPAC name is 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID145058888
Molecular FormulaC51H89N7O20
Molecular Weight1120.30 g/mol
Exact Mass1119.62
IUPAC Name18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C51H89N7O20/c52-37(48(67)68)17-15-16-26-53-41(59)23-21-40(51(73)74)58-46(64)36-78-34-32-76-30-28-55-45(63)35-77-33-31-75-29-27-54-42(60)24-20-38(49(69)70)57-44(62)25-22-39(50(71)72)56-43(61)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-47(65)66/h37-40H,1-36,52H2,(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,62)(H,58,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t37-,38?,39-,40-/m0/s1
InChIKeyYUUDKNSHAGREPG-SXWICGLRSA-N
XLogP1.36
TPSA424.04 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds54
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.30
LogP ≤ 51.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318
18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxooctyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123672150
18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123862795
20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 155232244
20-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 143864267
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
18-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118610094
16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 139387584
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 145058888) is 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is YUUDKNSHAGREPG-SXWICGLRSA-N. The full InChI is InChI=1S/C51H89N7O20/c52-37(48(67)68)17-15-16-26-53-41(59)23-21-40(51(73)74)58-46(64)36-78-34-32-76-30-28-55-45(63)35-77-33-31-75-29-27-54-42(60)24-20-38(49(69)70)57-44(62)25-22-39(50(71)72)56-43(61)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-47(65)66/h37-40H,1-36,52H2,(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,62)(H,58,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t37-,38?,39-,40-/m0/s1.
What are the key properties of 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1120.30 g/mol, XLogP of 1.36, 54 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 145058888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).