4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid

C26H25N3O7S2 — CID 18618293

IUPAC4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid
SMILESCC(=O)SC1CC(C(=O)NCC(=O)Nc2ccc(C(=O)O)cc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H25N3O7S2/c1-16(30)37-21-13-23(25(32)27-14-24(31)28-20-9-6-18(7-10-20)26(33)34)29(15-21)38(35,36)22-11-8-17-4-2-3-5-19(17)12-22/h2-12,21,23H,13-15H2,1H3,(H,27,32)(H,28,31)(H,33,34)
InChIKeyJWBYZVHTHCRCTM-UHFFFAOYSA-N
MW555.63 g/mol
LogP2.70
Rot. Bonds8

About 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid

4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid (PubChem CID 18618293) has the molecular formula C26H25N3O7S2 and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid
PubChem CID18618293
Molecular FormulaC26H25N3O7S2
Molecular Weight555.63 g/mol
Exact Mass555.11
IUPAC Name4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid
SMILESCC(=O)SC1CC(C(=O)NCC(=O)Nc2ccc(C(=O)O)cc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H25N3O7S2/c1-16(30)37-21-13-23(25(32)27-14-24(31)28-20-9-6-18(7-10-20)26(33)34)29(15-21)38(35,36)22-11-8-17-4-2-3-5-19(17)12-22/h2-12,21,23H,13-15H2,1H3,(H,27,32)(H,28,31)(H,33,34)
InChIKeyJWBYZVHTHCRCTM-UHFFFAOYSA-N
XLogP2.70
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
CID 70001493
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
N-ethyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 6460526
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
CID 23519861
N-(4-acetamidophenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26499572
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid (CID 18618293) is 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid is CC(=O)SC1CC(C(=O)NCC(=O)Nc2ccc(C(=O)O)cc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid?
The InChIKey is JWBYZVHTHCRCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7S2/c1-16(30)37-21-13-23(25(32)27-14-24(31)28-20-9-6-18(7-10-20)26(33)34)29(15-21)38(35,36)22-11-8-17-4-2-3-5-19(17)12-22/h2-12,21,23H,13-15H2,1H3,(H,27,32)(H,28,31)(H,33,34).
What are the key properties of 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid?
4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid has a molecular weight of 555.63 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 18618293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).