2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate

C24H28N3O5S2- — CID 22321858

IUPAC2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(NCC2NCCC2=S(=O)=O)cc1Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C24H29N3O5S2/c1-33-12-10-20(24(29)30)27-23(28)19-8-7-18(14-17(19)13-16-5-3-2-4-6-16)26-15-21-22(34(31)32)9-11-25-21/h2-8,14,20-21,25-26H,9-13,15H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyOUIZRYRGEYTMIU-UHFFFAOYSA-M
MW502.64 g/mol
LogP0.70
Rot. Bonds11

About 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate

2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22321858) has the molecular formula C24H28N3O5S2- and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID22321858
Molecular FormulaC24H28N3O5S2-
Molecular Weight502.64 g/mol
Exact Mass502.15
IUPAC Name2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(NCC2NCCC2=S(=O)=O)cc1Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C24H29N3O5S2/c1-33-12-10-20(24(29)30)27-23(28)19-8-7-18(14-17(19)13-16-5-3-2-4-6-16)26-15-21-22(34(31)32)9-11-25-21/h2-8,14,20-21,25-26H,9-13,15H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyOUIZRYRGEYTMIU-UHFFFAOYSA-M
XLogP0.70
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87984261
(2S)-2-[[2-benzyl-4-[[(2R,3S)-3-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87983865
(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87983864
prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986128
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699222
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate (CID 22321858) is 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(NCC2NCCC2=S(=O)=O)cc1Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OUIZRYRGEYTMIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N3O5S2/c1-33-12-10-20(24(29)30)27-23(28)19-8-7-18(14-17(19)13-16-5-3-2-4-6-16)26-15-21-22(34(31)32)9-11-25-21/h2-8,14,20-21,25-26H,9-13,15H2,1H3,(H,27,28)(H,29,30)/p-1.
What are the key properties of 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate?
2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 502.64 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22321858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).