1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea

C24H32N4O2S2 — CID 72771088

IUPAC1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC
InChIInChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1
InChIKeySXQHCTVKKRKZEF-LEWJYISDSA-N
MW472.68 g/mol
LogP4.28
Rot. Bonds9

About 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea

1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 72771088) has the molecular formula C24H32N4O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID72771088
Molecular FormulaC24H32N4O2S2
Molecular Weight472.68 g/mol
Exact Mass472.20
IUPAC Name1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC
InChIInChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1
InChIKeySXQHCTVKKRKZEF-LEWJYISDSA-N
XLogP4.28
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-Aminobenzyl)-3-(2-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-2-Oxoethyl)urea
CID 72771087
(4R)-2-(4-aminophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433152
1-[(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476250
1-(4-Aminobenzyl)-3-{2-Oxo-2-[(2r)-2-Phenylpyrrolidin-1-Yl]ethyl}urea
CID 121231456
2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 4882613
(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide
CID 46231756
(4R)-2-[4-(carbamoylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 46232044
1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
CID 127046107
SMCypI C31
CID 134817255
(4R)-2-(4-aminophenyl)-N-dodecyl-1,3-thiazolidine-4-carboxamide
CID 44433151
3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476269
1-[(4-Aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-ethyl]urea
CID 53240421

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea (CID 72771088) is 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea is CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is SXQHCTVKKRKZEF-LEWJYISDSA-N. The full InChI is InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 472.68 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 72771088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).