methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

C31H34N4O7S — CID 139683899

IUPACmethyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1)C(=O)N[C@@]1(C(=O)OC)CCCN1C(=O)c1ccncc1
InChIInChI=1S/C31H34N4O7S/c1-4-23(20-22-10-12-24(13-11-22)26-8-5-6-9-27(26)43(40,41)34-21(2)36)28(37)33-31(30(39)42-3)16-7-19-35(31)29(38)25-14-17-32-18-15-25/h5-6,8-15,17-18,23H,4,7,16,19-20H2,1-3H3,(H,33,37)(H,34,36)/t23-,31-/m0/s1
InChIKeyBTUVRBKDWDMOBR-FWUCURJTSA-N
MW606.70 g/mol
LogP3.06
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 139683899) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID139683899
Molecular FormulaC31H34N4O7S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1)C(=O)N[C@@]1(C(=O)OC)CCCN1C(=O)c1ccncc1
InChIInChI=1S/C31H34N4O7S/c1-4-23(20-22-10-12-24(13-11-22)26-8-5-6-9-27(26)43(40,41)34-21(2)36)28(37)33-31(30(39)42-3)16-7-19-35(31)29(38)25-14-17-32-18-15-25/h5-6,8-15,17-18,23H,4,7,16,19-20H2,1-3H3,(H,33,37)(H,34,36)/t23-,31-/m0/s1
InChIKeyBTUVRBKDWDMOBR-FWUCURJTSA-N
XLogP3.06
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (CID 139683899) is methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is CC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1)C(=O)N[C@@]1(C(=O)OC)CCCN1C(=O)c1ccncc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BTUVRBKDWDMOBR-FWUCURJTSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-4-23(20-22-10-12-24(13-11-22)26-8-5-6-9-27(26)43(40,41)34-21(2)36)28(37)33-31(30(39)42-3)16-7-19-35(31)29(38)25-14-17-32-18-15-25/h5-6,8-15,17-18,23H,4,7,16,19-20H2,1-3H3,(H,33,37)(H,34,36)/t23-,31-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).