(2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide

C71H92N6O17 — CID 177422027

IUPAC(2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide
SMILESNCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCOCCOCCOCCOCCC(N)=O
InChIInChI=1S/C71H92N6O17/c72-22-27-85-31-35-89-39-43-93-47-45-92-42-38-88-34-30-84-26-21-65(80)77-61(49-57-13-11-55-9-7-51-3-1-5-53-15-17-59(57)68(55)66(51)53)70(81)74-23-19-64(79)76-62(50-58-14-12-56-10-8-52-4-2-6-54-16-18-60(58)69(56)67(52)54)71(82)75-24-28-86-32-36-90-40-44-94-48-46-91-41-37-87-33-29-83-25-20-63(73)78/h1-18,61-62H,19-50,72H2,(H2,73,78)(H,74,81)(H,75,82)(H,76,79)(H,77,80)/t61-,62-/m0/s1
InChIKeySMROREJXBZCSGL-TVHLTLAGSA-N
MW1301.54 g/mol
LogP5.28
Rot. Bonds52

About (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide

(2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide (PubChem CID 177422027) has the molecular formula C71H92N6O17 and a molecular weight of 1301.54 g/mol. Its IUPAC name is (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide
PubChem CID177422027
Molecular FormulaC71H92N6O17
Molecular Weight1301.54 g/mol
Exact Mass1300.65
IUPAC Name(2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide
SMILESNCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCOCCOCCOCCOCCC(N)=O
InChIInChI=1S/C71H92N6O17/c72-22-27-85-31-35-89-39-43-93-47-45-92-42-38-88-34-30-84-26-21-65(80)77-61(49-57-13-11-55-9-7-51-3-1-5-53-15-17-59(57)68(55)66(51)53)70(81)74-23-19-64(79)76-62(50-58-14-12-56-10-8-52-4-2-6-54-16-18-60(58)69(56)67(52)54)71(82)75-24-28-86-32-36-90-40-44-94-48-46-91-41-37-87-33-29-83-25-20-63(73)78/h1-18,61-62H,19-50,72H2,(H2,73,78)(H,74,81)(H,75,82)(H,76,79)(H,77,80)/t61-,62-/m0/s1
InChIKeySMROREJXBZCSGL-TVHLTLAGSA-N
XLogP5.28
TPSA296.27 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.54
LogP ≤ 55.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide?
The IUPAC name of (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide (CID 177422027) is (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide?
The canonical SMILES for (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide is NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCOCCOCCOCCOCCC(N)=O.
What is the InChIKey of (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide?
The InChIKey is SMROREJXBZCSGL-TVHLTLAGSA-N. The full InChI is InChI=1S/C71H92N6O17/c72-22-27-85-31-35-89-39-43-93-47-45-92-42-38-88-34-30-84-26-21-65(80)77-61(49-57-13-11-55-9-7-51-3-1-5-53-15-17-59(57)68(55)66(51)53)70(81)74-23-19-64(79)76-62(50-58-14-12-56-10-8-52-4-2-6-54-16-18-60(58)69(56)67(52)54)71(82)75-24-28-86-32-36-90-40-44-94-48-46-91-41-37-87-33-29-83-25-20-63(73)78/h1-18,61-62H,19-50,72H2,(H2,73,78)(H,74,81)(H,75,82)(H,76,79)(H,77,80)/t61-,62-/m0/s1.
What are the key properties of (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide?
(2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide has a molecular weight of 1301.54 g/mol, XLogP of 5.28, 52 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide is sourced from PubChem (CID 177422027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).