(2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C60H115N7O19 — CID 138710277

IUPAC(2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@@H](NC(=O)CCCCN=[N+]=[N-])C(O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C60H115N7O19/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-57(70)66-54(59(72)73)24-25-55(68)62-26-19-17-21-53(65-56(69)23-18-20-27-64-67-61)58(71)63-28-29-75-30-31-76-32-33-77-34-35-78-36-37-79-38-39-80-40-41-81-42-43-82-44-45-83-46-47-84-48-49-85-50-51-86-60(74)52(2)3/h52-54,58,63,71H,4-51H2,1-3H3,(H,62,68)(H,65,69)(H,66,70)(H,72,73)/t53-,54-,58?/m1/s1
InChIKeyMPEQWMMDXOJZKE-RYWVQCPASA-N
MW1238.61 g/mol
LogP6.36
Rot. Bonds69

About (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 138710277) has the molecular formula C60H115N7O19 and a molecular weight of 1238.61 g/mol. Its IUPAC name is (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID138710277
Molecular FormulaC60H115N7O19
Molecular Weight1238.61 g/mol
Exact Mass1237.82
IUPAC Name(2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@@H](NC(=O)CCCCN=[N+]=[N-])C(O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C60H115N7O19/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-57(70)66-54(59(72)73)24-25-55(68)62-26-19-17-21-53(65-56(69)23-18-20-27-64-67-61)58(71)63-28-29-75-30-31-76-32-33-77-34-35-78-36-37-79-38-39-80-40-41-81-42-43-82-44-45-83-46-47-84-48-49-85-50-51-86-60(74)52(2)3/h52-54,58,63,71H,4-51H2,1-3H3,(H,62,68)(H,65,69)(H,66,70)(H,72,73)/t53-,54-,58?/m1/s1
InChIKeyMPEQWMMDXOJZKE-RYWVQCPASA-N
XLogP6.36
TPSA333.45 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds69
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.61
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 118070907
(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 171735638
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 88944693
16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 164811259
18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134363532
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
(2S)-2-(hexadecanoylamino)-5-[3-[2-[2-[3-[(5-methyl-4-oxohexanoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118581132
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 138710277) is (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@@H](NC(=O)CCCCN=[N+]=[N-])C(O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is MPEQWMMDXOJZKE-RYWVQCPASA-N. The full InChI is InChI=1S/C60H115N7O19/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-57(70)66-54(59(72)73)24-25-55(68)62-26-19-17-21-53(65-56(69)23-18-20-27-64-67-61)58(71)63-28-29-75-30-31-76-32-33-77-34-35-78-36-37-79-38-39-80-40-41-81-42-43-82-44-45-83-46-47-84-48-49-85-50-51-86-60(74)52(2)3/h52-54,58,63,71H,4-51H2,1-3H3,(H,62,68)(H,65,69)(H,66,70)(H,72,73)/t53-,54-,58?/m1/s1.
What are the key properties of (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
(2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1238.61 g/mol, XLogP of 6.36, 69 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[(5R)-5-(5-azidopentanoylamino)-6-hydroxy-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 138710277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).