(3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid

C95H166Cl2N6O21 — CID 89456139

IUPAC(3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESCCCCCCCCCCCCCCCCOCC(CN(C)CCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@H](CC(=O)O)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C95H166Cl2N6O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-52-123-81-85(124-53-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)80-103(3)51-35-48-98-88(104)42-43-89(105)100-50-55-112-57-59-114-61-63-116-65-67-118-69-71-120-73-75-122-77-76-121-74-72-119-70-68-117-66-64-115-62-60-113-58-56-111-54-44-90(106)99-49-47-95(45-30-31-46-95)94(110)102-84(79-91(107)108)78-82-38-40-83(41-39-82)101-93(109)92-86(96)36-34-37-87(92)97/h34,36-41,84-85H,4-33,35,42-81H2,1-3H3,(H,98,104)(H,99,106)(H,100,105)(H,101,109)(H,102,110)(H,107,108)/t84-,85?/m0/s1
InChIKeyXRIZHSHAOPZLIY-INIKAPMOSA-N
MW1799.30 g/mol
LogP16.10
Rot. Bonds92

About (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid

(3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid (PubChem CID 89456139) has the molecular formula C95H166Cl2N6O21 and a molecular weight of 1799.30 g/mol. Its IUPAC name is (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid
PubChem CID89456139
Molecular FormulaC95H166Cl2N6O21
Molecular Weight1799.30 g/mol
Exact Mass1797.15
IUPAC Name(3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESCCCCCCCCCCCCCCCCOCC(CN(C)CCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@H](CC(=O)O)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C95H166Cl2N6O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-52-123-81-85(124-53-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)80-103(3)51-35-48-98-88(104)42-43-89(105)100-50-55-112-57-59-114-61-63-116-65-67-118-69-71-120-73-75-122-77-76-121-74-72-119-70-68-117-66-64-115-62-60-113-58-56-111-54-44-90(106)99-49-47-95(45-30-31-46-95)94(110)102-84(79-91(107)108)78-82-38-40-83(41-39-82)101-93(109)92-86(96)36-34-37-87(92)97/h34,36-41,84-85H,4-33,35,42-81H2,1-3H3,(H,98,104)(H,99,106)(H,100,105)(H,101,109)(H,102,110)(H,107,108)/t84-,85?/m0/s1
InChIKeyXRIZHSHAOPZLIY-INIKAPMOSA-N
XLogP16.10
TPSA315.26 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds92
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001799.30
LogP ≤ 516.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

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
3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium
CID 89455594
3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propyl]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 89456047
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methylcarbamoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid;methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 162002556
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 123838323
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531245
(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 142645773
methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 161487501
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid (CID 89456139) is (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid is CCCCCCCCCCCCCCCCOCC(CN(C)CCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@H](CC(=O)O)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1)OCCCCCCCCCCCCCCCC.
What is the InChIKey of (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid?
The InChIKey is XRIZHSHAOPZLIY-INIKAPMOSA-N. The full InChI is InChI=1S/C95H166Cl2N6O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-52-123-81-85(124-53-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)80-103(3)51-35-48-98-88(104)42-43-89(105)100-50-55-112-57-59-114-61-63-116-65-67-118-69-71-120-73-75-122-77-76-121-74-72-119-70-68-117-66-64-115-62-60-113-58-56-111-54-44-90(106)99-49-47-95(45-30-31-46-95)94(110)102-84(79-91(107)108)78-82-38-40-83(41-39-82)101-93(109)92-86(96)36-34-37-87(92)97/h34,36-41,84-85H,4-33,35,42-81H2,1-3H3,(H,98,104)(H,99,106)(H,100,105)(H,101,109)(H,102,110)(H,107,108)/t84-,85?/m0/s1.
What are the key properties of (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid?
(3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid has a molecular weight of 1799.30 g/mol, XLogP of 16.10, 92 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-3-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2,3-dihexadecoxypropyl(methyl)amino]propylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]cyclopentanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 89456139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).