4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium

C59H99ClN5O18S+ — CID 170597229

IUPAC4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium
SMILESNC(=O)NC1CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc2ccc(C(=O)NCCCCOc3ccc(CCCC[ClH+])cc3O)cc2)C1
InChIInChI=1S/C59H98ClN5O18S/c60-17-4-3-7-49-12-15-55(54(66)45-49)83-20-6-5-18-63-58(69)51-13-10-50(11-14-51)47-64-57(68)16-21-71-23-25-73-27-29-75-31-33-77-35-37-79-39-41-81-43-44-82-42-40-80-38-36-78-34-32-76-30-28-74-26-24-72-22-19-62-56(67)9-2-1-8-53-46-52(48-84-53)65-59(61)70/h10-15,45,52-53,60H,1-9,16-44,46-48H2,(H6-,61,62,63,64,65,66,67,68,69,70)/p+1/t52?,53-/m0/s1
InChIKeyUQPTUFPIKRQWKI-FMZUJJTGSA-O
MW1233.98 g/mol
LogP4.01
Rot. Bonds58

About 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium

4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium (PubChem CID 170597229) has the molecular formula C59H99ClN5O18S+ and a molecular weight of 1233.98 g/mol. Its IUPAC name is 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium.

Molecular Properties

Compound Name4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium
PubChem CID170597229
Molecular FormulaC59H99ClN5O18S+
Molecular Weight1233.98 g/mol
Exact Mass1232.64
IUPAC Name4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium
SMILESNC(=O)NC1CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc2ccc(C(=O)NCCCCOc3ccc(CCCC[ClH+])cc3O)cc2)C1
InChIInChI=1S/C59H98ClN5O18S/c60-17-4-3-7-49-12-15-55(54(66)45-49)83-20-6-5-18-63-58(69)51-13-10-50(11-14-51)47-64-57(68)16-21-71-23-25-73-27-29-75-31-33-77-35-37-79-39-41-81-43-44-82-42-40-80-38-36-78-34-32-76-30-28-74-26-24-72-22-19-62-56(67)9-2-1-8-53-46-52(48-84-53)65-59(61)70/h10-15,45,52-53,60H,1-9,16-44,46-48H2,(H6-,61,62,63,64,65,66,67,68,69,70)/p+1/t52?,53-/m0/s1
InChIKeyUQPTUFPIKRQWKI-FMZUJJTGSA-O
XLogP4.01
TPSA282.64 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds58
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.98
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium with MolForge

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Related Compounds

N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide
CID 134356754
4-hydroxy-3-methoxy-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 130404106
N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
CID 173496908
N-[2-[2-[2-[2-[3-[[4-(hydroxymethyl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 89115448
4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide
CID 170597223
CID 167994320
CID 167994320
2-[4-[2-[[4-[2-[3-(butylamino)-3-oxopropoxy]ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166989
N-(4-aminocyclohexyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
CID 129253107
N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 25007274
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 118656739
N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide
CID 166636015
2-[2-[2-[2-[2-[2-[11-(3-sulfanylpropanoylamino)undecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10212507

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium?
The IUPAC name of 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium (CID 170597229) is 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium.
What is the SMILES notation for 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium?
The canonical SMILES for 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium is NC(=O)NC1CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc2ccc(C(=O)NCCCCOc3ccc(CCCC[ClH+])cc3O)cc2)C1.
What is the InChIKey of 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium?
The InChIKey is UQPTUFPIKRQWKI-FMZUJJTGSA-O. The full InChI is InChI=1S/C59H98ClN5O18S/c60-17-4-3-7-49-12-15-55(54(66)45-49)83-20-6-5-18-63-58(69)51-13-10-50(11-14-51)47-64-57(68)16-21-71-23-25-73-27-29-75-31-33-77-35-37-79-39-41-81-43-44-82-42-40-80-38-36-78-34-32-76-30-28-74-26-24-72-22-19-62-56(67)9-2-1-8-53-46-52(48-84-53)65-59(61)70/h10-15,45,52-53,60H,1-9,16-44,46-48H2,(H6-,61,62,63,64,65,66,67,68,69,70)/p+1/t52?,53-/m0/s1.
What are the key properties of 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium?
4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium has a molecular weight of 1233.98 g/mol, XLogP of 4.01, 58 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium is sourced from PubChem (CID 170597229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).