methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate

C43H54N6O9 — CID 158848072

IUPACmethyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2cc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3ccccc23)cc1
InChIInChI=1S/C43H54N6O9/c1-32-15-16-45-36(27-32)8-4-6-10-41(50)46-31-42(51)48-40(30-43(52)53-2)34-13-11-33(12-14-34)39-29-37(28-35-7-3-5-9-38(35)39)58-26-25-57-24-23-56-22-21-55-20-19-54-18-17-47-49-44/h3,5,7,9,11-16,27-29,40H,4,6,8,10,17-26,30-31H2,1-2H3,(H,46,50)(H,48,51)/t40-/m0/s1
InChIKeyRRKJRLKLRJUGNX-FAIXQHPJSA-N
MW798.94 g/mol
LogP6.22
Rot. Bonds28

About methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate

methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate (PubChem CID 158848072) has the molecular formula C43H54N6O9 and a molecular weight of 798.94 g/mol. Its IUPAC name is methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate
PubChem CID158848072
Molecular FormulaC43H54N6O9
Molecular Weight798.94 g/mol
Exact Mass798.40
IUPAC Namemethyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2cc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3ccccc23)cc1
InChIInChI=1S/C43H54N6O9/c1-32-15-16-45-36(27-32)8-4-6-10-41(50)46-31-42(51)48-40(30-43(52)53-2)34-13-11-33(12-14-34)39-29-37(28-35-7-3-5-9-38(35)39)58-26-25-57-24-23-56-22-21-55-20-19-54-18-17-47-49-44/h3,5,7,9,11-16,27-29,40H,4,6,8,10,17-26,30-31H2,1-2H3,(H,46,50)(H,48,51)/t40-/m0/s1
InChIKeyRRKJRLKLRJUGNX-FAIXQHPJSA-N
XLogP6.22
TPSA192.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.94
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate (CID 158848072) is methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2cc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3ccccc23)cc1.
What is the InChIKey of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate?
The InChIKey is RRKJRLKLRJUGNX-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H54N6O9/c1-32-15-16-45-36(27-32)8-4-6-10-41(50)46-31-42(51)48-40(30-43(52)53-2)34-13-11-33(12-14-34)39-29-37(28-35-7-3-5-9-38(35)39)58-26-25-57-24-23-56-22-21-55-20-19-54-18-17-47-49-44/h3,5,7,9,11-16,27-29,40H,4,6,8,10,17-26,30-31H2,1-2H3,(H,46,50)(H,48,51)/t40-/m0/s1.
What are the key properties of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate?
methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate has a molecular weight of 798.94 g/mol, XLogP of 6.22, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-(4-methyl-2-pyridinyl)pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 158848072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).