8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

C53H42N4O17S4 — CID 58241245

IUPAC8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3ccccc23)cc1NC(=O)c1cccc(CC(=O)Cc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIInChI=1S/C53H42N4O17S4/c1-29-13-15-35(52(61)54-42-17-19-46(76(66,67)68)40-12-4-3-11-39(40)42)25-44(29)56-50(59)33-9-5-7-31(21-33)23-37(58)24-32-8-6-10-34(22-32)51(60)57-45-26-36(16-14-30(45)2)53(62)55-43-18-20-47(77(69,70)71)41-27-38(75(63,64)65)28-48(49(41)43)78(72,73)74/h3-22,25-28H,23-24H2,1-2H3,(H,54,61)(H,55,62)(H,56,59)(H,57,60)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKeyWOYPZBUZCPHRKB-UHFFFAOYSA-N
MW1135.20 g/mol
LogP7.96
Rot. Bonds16

About 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 58241245) has the molecular formula C53H42N4O17S4 and a molecular weight of 1135.20 g/mol. Its IUPAC name is 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
PubChem CID58241245
Molecular FormulaC53H42N4O17S4
Molecular Weight1135.20 g/mol
Exact Mass1134.14
IUPAC Name8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3ccccc23)cc1NC(=O)c1cccc(CC(=O)Cc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIInChI=1S/C53H42N4O17S4/c1-29-13-15-35(52(61)54-42-17-19-46(76(66,67)68)40-12-4-3-11-39(40)42)25-44(29)56-50(59)33-9-5-7-31(21-33)23-37(58)24-32-8-6-10-34(22-32)51(60)57-45-26-36(16-14-30(45)2)53(62)55-43-18-20-47(77(69,70)71)41-27-38(75(63,64)65)28-48(49(41)43)78(72,73)74/h3-22,25-28H,23-24H2,1-2H3,(H,54,61)(H,55,62)(H,56,59)(H,57,60)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKeyWOYPZBUZCPHRKB-UHFFFAOYSA-N
XLogP7.96
TPSA350.95 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.20
LogP ≤ 57.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 23346030
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 45101500
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 158178634
8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 11498149
CID 171342060
CID 171342060
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
CID 6330745
CID 6330745
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000

Frequently Asked Questions

What is the IUPAC name of 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (CID 58241245) is 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3ccccc23)cc1NC(=O)c1cccc(CC(=O)Cc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1.
What is the InChIKey of 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is WOYPZBUZCPHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N4O17S4/c1-29-13-15-35(52(61)54-42-17-19-46(76(66,67)68)40-12-4-3-11-39(40)42)25-44(29)56-50(59)33-9-5-7-31(21-33)23-37(58)24-32-8-6-10-34(22-32)51(60)57-45-26-36(16-14-30(45)2)53(62)55-43-18-20-47(77(69,70)71)41-27-38(75(63,64)65)28-48(49(41)43)78(72,73)74/h3-22,25-28H,23-24H2,1-2H3,(H,54,61)(H,55,62)(H,56,59)(H,57,60)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74).
What are the key properties of 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1135.20 g/mol, XLogP of 7.96, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 58241245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).