3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium

C96H169Cl2N6O21+ — CID 89458674

IUPAC3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)OC)CCCC1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H168Cl2N6O21/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-54-124-82-85(125-55-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)81-104(3,4)53-37-50-99-89(105)44-45-90(106)101-52-57-113-59-61-115-63-65-117-67-69-119-71-73-121-75-77-123-79-78-122-76-74-120-72-70-118-68-66-116-64-62-114-60-58-112-56-46-91(107)100-51-49-96(47-32-33-48-96)95(110)103-88(94(109)111-5)80-83-40-42-84(43-41-83)102-93(108)92-86(97)38-36-39-87(92)98/h36,38-43,85,88H,6-35,37,44-82H2,1-5H3,(H4-,99,100,101,102,103,105,106,107,108,110)/p+1/t85?,88-/m0/s1
InChIKeyMLABMRUMCDHYTF-JIGJYHAGSA-O
MW1814.34 g/mol
LogP15.95
Rot. Bonds91

About 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium

3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium (PubChem CID 89458674) has the molecular formula C96H169Cl2N6O21+ and a molecular weight of 1814.34 g/mol. Its IUPAC name is 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium
PubChem CID89458674
Molecular FormulaC96H169Cl2N6O21+
Molecular Weight1814.34 g/mol
Exact Mass1812.17
IUPAC Name3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)OC)CCCC1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H168Cl2N6O21/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-54-124-82-85(125-55-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)81-104(3,4)53-37-50-99-89(105)44-45-90(106)101-52-57-113-59-61-115-63-65-117-67-69-119-71-73-121-75-77-123-79-78-122-76-74-120-72-70-118-68-66-116-64-62-114-60-58-112-56-46-91(107)100-51-49-96(47-32-33-48-96)95(110)103-88(94(109)111-5)80-83-40-42-84(43-41-83)102-93(108)92-86(97)38-36-39-87(92)98/h36,38-43,85,88H,6-35,37,44-82H2,1-5H3,(H4-,99,100,101,102,103,105,106,107,108,110)/p+1/t85?,88-/m0/s1
InChIKeyMLABMRUMCDHYTF-JIGJYHAGSA-O
XLogP15.95
TPSA301.02 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds91
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.34
LogP ≤ 515.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium?
The IUPAC name of 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium (CID 89458674) is 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium.
What is the SMILES notation for 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium?
The canonical SMILES for 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium is CCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)OC)CCCC1)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium?
The InChIKey is MLABMRUMCDHYTF-JIGJYHAGSA-O. The full InChI is InChI=1S/C96H168Cl2N6O21/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-54-124-82-85(125-55-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)81-104(3,4)53-37-50-99-89(105)44-45-90(106)101-52-57-113-59-61-115-63-65-117-67-69-119-71-73-121-75-77-123-79-78-122-76-74-120-72-70-118-68-66-116-64-62-114-60-58-112-56-46-91(107)100-51-49-96(47-32-33-48-96)95(110)103-88(94(109)111-5)80-83-40-42-84(43-41-83)102-93(108)92-86(97)38-36-39-87(92)98/h36,38-43,85,88H,6-35,37,44-82H2,1-5H3,(H4-,99,100,101,102,103,105,106,107,108,110)/p+1/t85?,88-/m0/s1.
What are the key properties of 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium?
3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium has a molecular weight of 1814.34 g/mol, XLogP of 15.95, 91 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium is sourced from PubChem (CID 89458674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).