(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide

C41H53N7O9 — CID 175449669

IUPAC(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(NCCCC(N)=O)c1
InChIInChI=1S/C31H38N4O8.C10H15N3O/c1-23(36)34-29(22-31(37)38)25-8-6-24(7-9-25)26-10-11-30(28-5-3-2-4-27(26)28)43-21-20-42-19-18-41-17-16-40-15-14-39-13-12-33-35-32;1-8-4-6-13-10(7-8)12-5-2-3-9(11)14/h2-11,29H,12-22H2,1H3,(H,34,36)(H,37,38);4,6-7H,2-3,5H2,1H3,(H2,11,14)(H,12,13)/t29-;/m0./s1
InChIKeyCNUKYBNKBLCPGZ-JMAPEOGHSA-N
MW787.91 g/mol
LogP5.98
Rot. Bonds26

About (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide

(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide (PubChem CID 175449669) has the molecular formula C41H53N7O9 and a molecular weight of 787.91 g/mol. Its IUPAC name is (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide
PubChem CID175449669
Molecular FormulaC41H53N7O9
Molecular Weight787.91 g/mol
Exact Mass787.39
IUPAC Name(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(NCCCC(N)=O)c1
InChIInChI=1S/C31H38N4O8.C10H15N3O/c1-23(36)34-29(22-31(37)38)25-8-6-24(7-9-25)26-10-11-30(28-5-3-2-4-27(26)28)43-21-20-42-19-18-41-17-16-40-15-14-39-13-12-33-35-32;1-8-4-6-13-10(7-8)12-5-2-3-9(11)14/h2-11,29H,12-22H2,1H3,(H,34,36)(H,37,38);4,6-7H,2-3,5H2,1H3,(H2,11,14)(H,12,13)/t29-;/m0./s1
InChIKeyCNUKYBNKBLCPGZ-JMAPEOGHSA-N
XLogP5.98
TPSA229.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.91
LogP ≤ 55.98
H-Bond Donors ≤ 54
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 (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?
The IUPAC name of (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide (CID 175449669) is (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide.
What is the SMILES notation for (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?
The canonical SMILES for (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide is CC(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(NCCCC(N)=O)c1.
What is the InChIKey of (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?
The InChIKey is CNUKYBNKBLCPGZ-JMAPEOGHSA-N. The full InChI is InChI=1S/C31H38N4O8.C10H15N3O/c1-23(36)34-29(22-31(37)38)25-8-6-24(7-9-25)26-10-11-30(28-5-3-2-4-27(26)28)43-21-20-42-19-18-41-17-16-40-15-14-39-13-12-33-35-32;1-8-4-6-13-10(7-8)12-5-2-3-9(11)14/h2-11,29H,12-22H2,1H3,(H,34,36)(H,37,38);4,6-7H,2-3,5H2,1H3,(H2,11,14)(H,12,13)/t29-;/m0./s1.
What are the key properties of (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?
(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide has a molecular weight of 787.91 g/mol, XLogP of 5.98, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide is sourced from PubChem (CID 175449669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).