(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid

C45H56N6O9 — CID 159555331

IUPAC(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid
SMILESCc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1
InChIInChI=1S/C45H56N6O9/c1-33-16-18-48-43(30-33)47-17-4-9-44(53)51-20-5-8-40(51)41(52)31-36(32-45(54)55)34-10-12-35(13-11-34)37-14-15-42(39-7-3-2-6-38(37)39)60-29-28-59-27-26-58-25-24-57-23-22-56-21-19-49-50-46/h2-3,6-7,10-16,18,30,36,40H,4-5,8-9,17,19-29,31-32H2,1H3,(H,47,48)(H,54,55)/t36-,40+/m0/s1
InChIKeyNSIJKRYSQREJFL-LOGWAFOFSA-N
MW824.98 g/mol
LogP7.37
Rot. Bonds28

About (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid

(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid (PubChem CID 159555331) has the molecular formula C45H56N6O9 and a molecular weight of 824.98 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid
PubChem CID159555331
Molecular FormulaC45H56N6O9
Molecular Weight824.98 g/mol
Exact Mass824.41
IUPAC Name(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid
SMILESCc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1
InChIInChI=1S/C45H56N6O9/c1-33-16-18-48-43(30-33)47-17-4-9-44(53)51-20-5-8-40(51)41(52)31-36(32-45(54)55)34-10-12-35(13-11-34)37-14-15-42(39-7-3-2-6-38(37)39)60-29-28-59-27-26-58-25-24-57-23-22-56-21-19-49-50-46/h2-3,6-7,10-16,18,30,36,40H,4-5,8-9,17,19-29,31-32H2,1H3,(H,47,48)(H,54,55)/t36-,40+/m0/s1
InChIKeyNSIJKRYSQREJFL-LOGWAFOFSA-N
XLogP7.37
TPSA194.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 57.37
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'}

Analyze (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid?
The IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid (CID 159555331) is (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid is Cc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1.
What is the InChIKey of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid?
The InChIKey is NSIJKRYSQREJFL-LOGWAFOFSA-N. The full InChI is InChI=1S/C45H56N6O9/c1-33-16-18-48-43(30-33)47-17-4-9-44(53)51-20-5-8-40(51)41(52)31-36(32-45(54)55)34-10-12-35(13-11-34)37-14-15-42(39-7-3-2-6-38(37)39)60-29-28-59-27-26-58-25-24-57-23-22-56-21-19-49-50-46/h2-3,6-7,10-16,18,30,36,40H,4-5,8-9,17,19-29,31-32H2,1H3,(H,47,48)(H,54,55)/t36-,40+/m0/s1.
What are the key properties of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid?
(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid has a molecular weight of 824.98 g/mol, XLogP of 7.37, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 159555331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).