3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide

C64H68N10O19S4 — CID 175679074

IUPAC3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(S(=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)S(=O)(=O)c6ccc(OC)cc6)c6ccccc56)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C64H68N10O19S4/c1-89-45-15-23-49(24-16-45)96(85,86)73(41-61(67)77)57-29-27-55(51-7-3-5-9-53(51)57)71(39-59(65)75)94(81,82)47-19-11-43(12-20-47)69-63(79)31-33-91-35-37-93-38-36-92-34-32-64(80)70-44-13-21-48(22-14-44)95(83,84)72(40-60(66)76)56-28-30-58(54-10-6-4-8-52(54)56)74(42-62(68)78)97(87,88)50-25-17-46(90-2)18-26-50/h3-30H,31-42H2,1-2H3,(H2,65,75)(H2,66,76)(H2,67,77)(H2,68,78)(H,69,79)(H,70,80)
InChIKeyRAVYYVCSGTXJNG-UHFFFAOYSA-N
MW1409.57 g/mol
LogP4.14
Rot. Bonds36

About 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide

3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide (PubChem CID 175679074) has the molecular formula C64H68N10O19S4 and a molecular weight of 1409.57 g/mol. Its IUPAC name is 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide
PubChem CID175679074
Molecular FormulaC64H68N10O19S4
Molecular Weight1409.57 g/mol
Exact Mass1408.35
IUPAC Name3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(S(=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)S(=O)(=O)c6ccc(OC)cc6)c6ccccc56)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C64H68N10O19S4/c1-89-45-15-23-49(24-16-45)96(85,86)73(41-61(67)77)57-29-27-55(51-7-3-5-9-53(51)57)71(39-59(65)75)94(81,82)47-19-11-43(12-20-47)69-63(79)31-33-91-35-37-93-38-36-92-34-32-64(80)70-44-13-21-48(22-14-44)95(83,84)72(40-60(66)76)56-28-30-58(54-10-6-4-8-52(54)56)74(42-62(68)78)97(87,88)50-25-17-46(90-2)18-26-50/h3-30H,31-42H2,1-2H3,(H2,65,75)(H2,66,76)(H2,67,77)(H2,68,78)(H,69,79)(H,70,80)
InChIKeyRAVYYVCSGTXJNG-UHFFFAOYSA-N
XLogP4.14
TPSA426.23 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.57
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide with MolForge

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Related Compounds

N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpyrazin-1-yl)acetamide
CID 164513526
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
CID 164615618
methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate
CID 171060780
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 30264759
N-(4-chlorophenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1099949
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 30170549
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(4-methoxyphenyl)acetamide
CID 1361538
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-methoxyphenyl)acetamide
CID 1324420
N-(4-ethylphenyl)-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30262115
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-phenylacetamide
CID 1334368

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide (CID 175679074) is 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(S(=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)S(=O)(=O)c6ccc(OC)cc6)c6ccccc56)cc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide?
The InChIKey is RAVYYVCSGTXJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68N10O19S4/c1-89-45-15-23-49(24-16-45)96(85,86)73(41-61(67)77)57-29-27-55(51-7-3-5-9-53(51)57)71(39-59(65)75)94(81,82)47-19-11-43(12-20-47)69-63(79)31-33-91-35-37-93-38-36-92-34-32-64(80)70-44-13-21-48(22-14-44)95(83,84)72(40-60(66)76)56-28-30-58(54-10-6-4-8-52(54)56)74(42-62(68)78)97(87,88)50-25-17-46(90-2)18-26-50/h3-30H,31-42H2,1-2H3,(H2,65,75)(H2,66,76)(H2,67,77)(H2,68,78)(H,69,79)(H,70,80).
What are the key properties of 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide?
3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 1409.57 g/mol, XLogP of 4.14, 36 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 175679074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).