methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate

C23H35N3O7S3 — CID 86758896

IUPACmethyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2C[C@H](SC(=O)OC(C)(C)C)CN2)c1
InChIInChI=1S/C23H35N3O7S3/c1-23(2,3)33-22(29)35-17-12-16(24-14-17)13-25-36(30,31)18-8-6-7-15(11-18)20(27)26-19(9-10-34-5)21(28)32-4/h6-8,11,16-17,19,24-25H,9-10,12-14H2,1-5H3,(H,26,27)/t16-,17-,19?/m0/s1
InChIKeyBOABISUBDJYNNW-YGYNJSFOSA-N
MW561.75 g/mol
LogP2.39
Rot. Bonds11

About methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 86758896) has the molecular formula C23H35N3O7S3 and a molecular weight of 561.75 g/mol. Its IUPAC name is methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID86758896
Molecular FormulaC23H35N3O7S3
Molecular Weight561.75 g/mol
Exact Mass561.16
IUPAC Namemethyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2C[C@H](SC(=O)OC(C)(C)C)CN2)c1
InChIInChI=1S/C23H35N3O7S3/c1-23(2,3)33-22(29)35-17-12-16(24-14-17)13-25-36(30,31)18-8-6-7-15(11-18)20(27)26-19(9-10-34-5)21(28)32-4/h6-8,11,16-17,19,24-25H,9-10,12-14H2,1-5H3,(H,26,27)/t16-,17-,19?/m0/s1
InChIKeyBOABISUBDJYNNW-YGYNJSFOSA-N
XLogP2.39
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 25340152
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958
3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 55597580
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 54122544
3-(cyclopropylmethylsulfamoyl)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 51953527
methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
CID 71949726
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
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
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 86758896) is methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2C[C@H](SC(=O)OC(C)(C)C)CN2)c1.
What is the InChIKey of methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BOABISUBDJYNNW-YGYNJSFOSA-N. The full InChI is InChI=1S/C23H35N3O7S3/c1-23(2,3)33-22(29)35-17-12-16(24-14-17)13-25-36(30,31)18-8-6-7-15(11-18)20(27)26-19(9-10-34-5)21(28)32-4/h6-8,11,16-17,19,24-25H,9-10,12-14H2,1-5H3,(H,26,27)/t16-,17-,19?/m0/s1.
What are the key properties of methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 561.75 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylsulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 86758896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).