(2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid

C51H79N5O14 — CID 172959848

IUPAC(2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid
SMILESC/C(=N\OCCCC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)[C@H](CO)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O)c1ccc(C[C@H](N)C(=O)C(C)C)cc1
InChIInChI=1S/C51H79N5O14/c1-35(2)50(67)43(52)30-37-19-21-38(22-20-37)36(3)56-70-29-15-17-41(59)32-53-46(62)27-24-42(60)33-54-47(63)28-25-45(61)44(34-57)55-48(64)26-23-39(51(68)69)31-40(58)16-13-11-9-7-5-4-6-8-10-12-14-18-49(65)66/h19-22,35,39,43-44,57H,4-18,23-34,52H2,1-3H3,(H,53,62)(H,54,63)(H,55,64)(H,65,66)(H,68,69)/b56-36+/t39-,43+,44+/m1/s1
InChIKeyRUYLSKICCWJBNL-QDOYWSHNSA-N
MW986.21 g/mol
LogP4.88
Rot. Bonds43

About (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid

(2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid (PubChem CID 172959848) has the molecular formula C51H79N5O14 and a molecular weight of 986.21 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid
PubChem CID172959848
Molecular FormulaC51H79N5O14
Molecular Weight986.21 g/mol
Exact Mass985.56
IUPAC Name(2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid
SMILESC/C(=N\OCCCC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)[C@H](CO)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O)c1ccc(C[C@H](N)C(=O)C(C)C)cc1
InChIInChI=1S/C51H79N5O14/c1-35(2)50(67)43(52)30-37-19-21-38(22-20-37)36(3)56-70-29-15-17-41(59)32-53-46(62)27-24-42(60)33-54-47(63)28-25-45(61)44(34-57)55-48(64)26-23-39(51(68)69)31-40(58)16-13-11-9-7-5-4-6-8-10-12-14-18-49(65)66/h19-22,35,39,43-44,57H,4-18,23-34,52H2,1-3H3,(H,53,62)(H,54,63)(H,55,64)(H,65,66)(H,68,69)/b56-36+/t39-,43+,44+/m1/s1
InChIKeyRUYLSKICCWJBNL-QDOYWSHNSA-N
XLogP4.88
TPSA315.09 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.21
LogP ≤ 54.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one
CID 162697786
4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid
CID 160851048
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
(2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
CID 160698123
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 147658290
(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 147024267
18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
CID 163569500
19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid
CID 161485622
(2R,7S)-2-[3-[[(5S)-6-[[(5R)-5-acetyl-7-oxooctyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 160685418
4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid
CID 157192341

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid?
The IUPAC name of (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid (CID 172959848) is (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid.
What is the SMILES notation for (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid?
The canonical SMILES for (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid is C/C(=N\OCCCC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)[C@H](CO)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O)c1ccc(C[C@H](N)C(=O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid?
The InChIKey is RUYLSKICCWJBNL-QDOYWSHNSA-N. The full InChI is InChI=1S/C51H79N5O14/c1-35(2)50(67)43(52)30-37-19-21-38(22-20-37)36(3)56-70-29-15-17-41(59)32-53-46(62)27-24-42(60)33-54-47(63)28-25-45(61)44(34-57)55-48(64)26-23-39(51(68)69)31-40(58)16-13-11-9-7-5-4-6-8-10-12-14-18-49(65)66/h19-22,35,39,43-44,57H,4-18,23-34,52H2,1-3H3,(H,53,62)(H,54,63)(H,55,64)(H,65,66)(H,68,69)/b56-36+/t39-,43+,44+/m1/s1.
What are the key properties of (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid?
(2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid has a molecular weight of 986.21 g/mol, XLogP of 4.88, 43 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid is sourced from PubChem (CID 172959848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).