methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate

C24H30N4O6S2 — CID 20622855

IUPACmethyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NS(=O)(=O)CN[C@H]2CCC(=O)N2)cc1-c1ccccc1
InChIInChI=1S/C24H30N4O6S2/c1-34-24(31)20(12-13-35-2)26-23(30)18-9-8-17(14-19(18)16-6-4-3-5-7-16)28-36(32,33)15-25-21-10-11-22(29)27-21/h3-9,14,20-21,25,28H,10-13,15H2,1-2H3,(H,26,30)(H,27,29)/t20-,21+/m0/s1
InChIKeyGOINNROIWMGINR-LEWJYISDSA-N
MW534.66 g/mol
LogP1.90
Rot. Bonds12

About methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate (PubChem CID 20622855) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
PubChem CID20622855
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NS(=O)(=O)CN[C@H]2CCC(=O)N2)cc1-c1ccccc1
InChIInChI=1S/C24H30N4O6S2/c1-34-24(31)20(12-13-35-2)26-23(30)18-9-8-17(14-19(18)16-6-4-3-5-7-16)28-36(32,33)15-25-21-10-11-22(29)27-21/h3-9,14,20-21,25,28H,10-13,15H2,1-2H3,(H,26,30)(H,27,29)/t20-,21+/m0/s1
InChIKeyGOINNROIWMGINR-LEWJYISDSA-N
XLogP1.90
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
CID 54554572
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544
4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid
CID 20623847
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 54124234
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59953435
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59949591
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
CID 91203512
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 85067590
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate (CID 20622855) is methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(NS(=O)(=O)CN[C@H]2CCC(=O)N2)cc1-c1ccccc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate?
The InChIKey is GOINNROIWMGINR-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-34-24(31)20(12-13-35-2)26-23(30)18-9-8-17(14-19(18)16-6-4-3-5-7-16)28-36(32,33)15-25-21-10-11-22(29)27-21/h3-9,14,20-21,25,28H,10-13,15H2,1-2H3,(H,26,30)(H,27,29)/t20-,21+/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate has a molecular weight of 534.66 g/mol, XLogP of 1.90, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate is sourced from PubChem (CID 20622855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).