18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid

C50H83N5O14 — CID 159721360

IUPAC18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid
SMILESCc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CNC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1
InChIInChI=1S/C50H83N5O14/c1-39-25-27-40(28-26-39)49(63)52-29-17-16-22-43(47(51)62)54-45(59)38-69-35-33-67-31-19-21-42(57)37-68-34-32-66-30-18-20-41(56)36-53-48(50(64)65)55-44(58)23-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-46(60)61/h25-28,43,48,53H,2-24,29-38H2,1H3,(H2,51,62)(H,52,63)(H,54,59)(H,55,58)(H,60,61)(H,64,65)
InChIKeyNABQERQJPYINBV-UHFFFAOYSA-N
MW978.23 g/mol
LogP5.07
Rot. Bonds48

About 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid

18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid (PubChem CID 159721360) has the molecular formula C50H83N5O14 and a molecular weight of 978.23 g/mol. Its IUPAC name is 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid
PubChem CID159721360
Molecular FormulaC50H83N5O14
Molecular Weight978.23 g/mol
Exact Mass977.59
IUPAC Name18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid
SMILESCc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CNC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1
InChIInChI=1S/C50H83N5O14/c1-39-25-27-40(28-26-39)49(63)52-29-17-16-22-43(47(51)62)54-45(59)38-69-35-33-67-31-19-21-42(57)37-68-34-32-66-30-18-20-41(56)36-53-48(50(64)65)55-44(58)23-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-46(60)61/h25-28,43,48,53H,2-24,29-38H2,1H3,(H2,51,62)(H,52,63)(H,54,59)(H,55,58)(H,60,61)(H,64,65)
InChIKeyNABQERQJPYINBV-UHFFFAOYSA-N
XLogP5.07
TPSA288.08 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.23
LogP ≤ 55.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
CID 162051218
19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid
CID 58427356
N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88881767
(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid
CID 157201963
18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid
CID 163427736
20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 159396731
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
18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide
CID 158991814
2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159324032

Frequently Asked Questions

What is the IUPAC name of 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid (CID 159721360) is 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid is Cc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CNC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1.
What is the InChIKey of 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid?
The InChIKey is NABQERQJPYINBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H83N5O14/c1-39-25-27-40(28-26-39)49(63)52-29-17-16-22-43(47(51)62)54-45(59)38-69-35-33-67-31-19-21-42(57)37-68-34-32-66-30-18-20-41(56)36-53-48(50(64)65)55-44(58)23-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-46(60)61/h25-28,43,48,53H,2-24,29-38H2,1H3,(H2,51,62)(H,52,63)(H,54,59)(H,55,58)(H,60,61)(H,64,65).
What are the key properties of 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid?
18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid has a molecular weight of 978.23 g/mol, XLogP of 5.07, 48 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 159721360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).