(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide

C68H87N5O16 — CID 132606874

IUPAC(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide
SMILESNCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCOCCOCCOCCOCCC(N)=O
InChIInChI=1S/C68H87N5O16/c69-21-25-80-29-33-84-37-41-88-45-43-87-40-36-83-32-28-79-24-20-62(75)72-60(48-56-14-12-54-10-8-50-4-2-6-52-16-18-58(56)66(54)64(50)52)68(77)73-59(47-55-13-11-53-9-7-49-3-1-5-51-15-17-57(55)65(53)63(49)51)67(76)71-22-26-81-30-34-85-38-42-89-46-44-86-39-35-82-31-27-78-23-19-61(70)74/h1-18,59-60H,19-48,69H2,(H2,70,74)(H,71,76)(H,72,75)(H,73,77)/t59-,60-/m0/s1
InChIKeyFYGBWPZOYSLAHL-WBLNBYGBSA-N
MW1230.46 g/mol
LogP5.78
Rot. Bonds49

About (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide

(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide (PubChem CID 132606874) has the molecular formula C68H87N5O16 and a molecular weight of 1230.46 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide
PubChem CID132606874
Molecular FormulaC68H87N5O16
Molecular Weight1230.46 g/mol
Exact Mass1229.61
IUPAC Name(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide
SMILESNCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCOCCOCCOCCOCCC(N)=O
InChIInChI=1S/C68H87N5O16/c69-21-25-80-29-33-84-37-41-88-45-43-87-40-36-83-32-28-79-24-20-62(75)72-60(48-56-14-12-54-10-8-50-4-2-6-52-16-18-58(56)66(54)64(50)52)68(77)73-59(47-55-13-11-53-9-7-49-3-1-5-51-15-17-57(55)65(53)63(49)51)67(76)71-22-26-81-30-34-85-38-42-89-46-44-86-39-35-82-31-27-78-23-19-61(70)74/h1-18,59-60H,19-48,69H2,(H2,70,74)(H,71,76)(H,72,75)(H,73,77)/t59-,60-/m0/s1
InChIKeyFYGBWPZOYSLAHL-WBLNBYGBSA-N
XLogP5.78
TPSA267.17 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds49
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.46
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide?
The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide (CID 132606874) is (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide?
The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide is NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCOCCOCCOCCOCCC(N)=O.
What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide?
The InChIKey is FYGBWPZOYSLAHL-WBLNBYGBSA-N. The full InChI is InChI=1S/C68H87N5O16/c69-21-25-80-29-33-84-37-41-88-45-43-87-40-36-83-32-28-79-24-20-62(75)72-60(48-56-14-12-54-10-8-50-4-2-6-52-16-18-58(56)66(54)64(50)52)68(77)73-59(47-55-13-11-53-9-7-49-3-1-5-51-15-17-57(55)65(53)63(49)51)67(76)71-22-26-81-30-34-85-38-42-89-46-44-86-39-35-82-31-27-78-23-19-61(70)74/h1-18,59-60H,19-48,69H2,(H2,70,74)(H,71,76)(H,72,75)(H,73,77)/t59-,60-/m0/s1.
What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide?
(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide has a molecular weight of 1230.46 g/mol, XLogP of 5.78, 49 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide is sourced from PubChem (CID 132606874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).