(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

C43H83N5O15 — CID 171735638

IUPAC(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
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C43H83N5O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-42(50)47-40(43(51)52)14-15-41(49)45-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-46-48-44/h40H,2-39H2,1H3,(H,45,49)(H,47,50)(H,51,52)/t40-/m0/s1
InChIKeyYHFGDOQQWRLPRJ-FAIXQHPJSA-N
MW910.16 g/mol
LogP4.65
Rot. Bonds53

About (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

(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 (PubChem CID 171735638) has the molecular formula C43H83N5O15 and a molecular weight of 910.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171735638
Molecular FormulaC43H83N5O15
Molecular Weight910.16 g/mol
Exact Mass909.59
IUPAC Name(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
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C43H83N5O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-42(50)47-40(43(51)52)14-15-41(49)45-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-46-48-44/h40H,2-39H2,1H3,(H,45,49)(H,47,50)(H,51,52)/t40-/m0/s1
InChIKeyYHFGDOQQWRLPRJ-FAIXQHPJSA-N
XLogP4.65
TPSA245.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds53
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.16
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (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 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
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
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
N-[2-(2-azidoethoxy)ethyl]hexadecanamide
CID 141376233
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
CID 121333126
16-[[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-(2-azidoethylamino)-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 164996939
(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
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
22-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-22-oxodocosanoic acid
CID 175629812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of (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?
The InChIKey is YHFGDOQQWRLPRJ-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H83N5O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-42(50)47-40(43(51)52)14-15-41(49)45-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-46-48-44/h40H,2-39H2,1H3,(H,45,49)(H,47,50)(H,51,52)/t40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 910.16 g/mol, XLogP of 4.65, 53 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171735638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).