4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid

C40H45N3O6S — CID 129269023

IUPAC4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid
SMILESCCCC(CCSc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C40H45N3O6S/c1-4-8-29(39(46)47)23-24-50-34-10-7-9-31(25-34)37(44)42-36-22-21-33(43(5-2)6-3)26-35(36)38(45)41-32-19-15-28(16-20-32)12-11-27-13-17-30(18-14-27)40(48)49/h7,9-10,13-22,25-26,29H,4-6,8,11-12,23-24H2,1-3H3,(H,41,45)(H,42,44)(H,46,47)(H,48,49)
InChIKeyCZWFRFVNVSSRMR-UHFFFAOYSA-N
MW695.88 g/mol
LogP8.50
Rot. Bonds18

About 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 129269023) has the molecular formula C40H45N3O6S and a molecular weight of 695.88 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid
PubChem CID129269023
Molecular FormulaC40H45N3O6S
Molecular Weight695.88 g/mol
Exact Mass695.30
IUPAC Name4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid
SMILESCCCC(CCSc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C40H45N3O6S/c1-4-8-29(39(46)47)23-24-50-34-10-7-9-31(25-34)37(44)42-36-22-21-33(43(5-2)6-3)26-35(36)38(45)41-32-19-15-28(16-20-32)12-11-27-13-17-30(18-14-27)40(48)49/h7,9-10,13-22,25-26,29H,4-6,8,11-12,23-24H2,1-3H3,(H,41,45)(H,42,44)(H,46,47)(H,48,49)
InChIKeyCZWFRFVNVSSRMR-UHFFFAOYSA-N
XLogP8.50
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid
CID 144737331
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
CID 145051531
N-[4-(diethylamino)phenyl]-3-iodobenzamide
CID 2665797
N-[4-(diethylamino)phenyl]-3-methylbenzamide
CID 835431
3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 109050428
N-[4-(diethylamino)phenyl]-3-(dimethylamino)benzamide
CID 8761945
4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid
CID 129269136
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
3-fluoro-N-(4-propylphenyl)benzamide
CID 26178121
3-acetamido-N-[4-(diethylamino)phenyl]-4-fluorobenzamide
CID 60564329

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid (CID 129269023) is 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid is CCCC(CCSc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1)C(=O)O.
What is the InChIKey of 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid?
The InChIKey is CZWFRFVNVSSRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O6S/c1-4-8-29(39(46)47)23-24-50-34-10-7-9-31(25-34)37(44)42-36-22-21-33(43(5-2)6-3)26-35(36)38(45)41-32-19-15-28(16-20-32)12-11-27-13-17-30(18-14-27)40(48)49/h7,9-10,13-22,25-26,29H,4-6,8,11-12,23-24H2,1-3H3,(H,41,45)(H,42,44)(H,46,47)(H,48,49).
What are the key properties of 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid?
4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 695.88 g/mol, XLogP of 8.50, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 129269023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).