(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid

C24H29N3O5S2 — CID 87984261

IUPAC(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](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)/t20-,21?/m0/s1
InChIKeyOUIZRYRGEYTMIU-BGERDNNASA-N
MW503.65 g/mol
LogP2.04
Rot. Bonds11

About (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 87984261) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID87984261
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](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)/t20-,21?/m0/s1
InChIKeyOUIZRYRGEYTMIU-BGERDNNASA-N
XLogP2.04
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 22321858
(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
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
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
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59953435
4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid
CID 20623847
(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949102
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 87984261) is (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(NCC2NCCC2=S(=O)=O)cc1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OUIZRYRGEYTMIU-BGERDNNASA-N. 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)/t20-,21?/m0/s1.
What are the key properties of (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 503.65 g/mol, XLogP of 2.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).