3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid

C32H47Cl2N5O9 — CID 155330944

IUPAC3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCOCCOCCN)c(Cl)c2)c1
InChIInChI=1S/C32H47Cl2N5O9/c1-23-5-8-37-28(18-23)36-7-3-2-4-29(40)38-22-30(41)39-27(21-31(42)43)24-19-25(33)32(26(34)20-24)48-17-16-47-15-14-46-13-12-45-11-10-44-9-6-35/h5,8,18-20,27H,2-4,6-7,9-17,21-22,35H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43)
InChIKeyXYHXWHKIXSFYEH-UHFFFAOYSA-N
MW716.66 g/mol
LogP3.13
Rot. Bonds27

About 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid

3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 155330944) has the molecular formula C32H47Cl2N5O9 and a molecular weight of 716.66 g/mol. Its IUPAC name is 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
PubChem CID155330944
Molecular FormulaC32H47Cl2N5O9
Molecular Weight716.66 g/mol
Exact Mass715.28
IUPAC Name3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCOCCOCCN)c(Cl)c2)c1
InChIInChI=1S/C32H47Cl2N5O9/c1-23-5-8-37-28(18-23)36-7-3-2-4-29(40)38-22-30(41)39-27(21-31(42)43)24-19-25(33)32(26(34)20-24)48-17-16-47-15-14-46-13-12-45-11-10-44-9-6-35/h5,8,18-20,27H,2-4,6-7,9-17,21-22,35H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43)
InChIKeyXYHXWHKIXSFYEH-UHFFFAOYSA-N
XLogP3.13
TPSA192.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.66
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (CID 155330944) is 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCOCCOCCN)c(Cl)c2)c1.
What is the InChIKey of 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The InChIKey is XYHXWHKIXSFYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47Cl2N5O9/c1-23-5-8-37-28(18-23)36-7-3-2-4-29(40)38-22-30(41)39-27(21-31(42)43)24-19-25(33)32(26(34)20-24)48-17-16-47-15-14-46-13-12-45-11-10-44-9-6-35/h5,8,18-20,27H,2-4,6-7,9-17,21-22,35H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43).
What are the key properties of 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 716.66 g/mol, XLogP of 3.13, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 155330944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).