(2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

C33H38N4O8S — CID 139683900

IUPAC(2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C[C@H](CC)C(=O)N[C@@]2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C33H38N4O8S/c1-3-5-21-45-32(42)36-46(43,44)28-10-7-6-9-27(28)25-13-11-23(12-14-25)22-24(4-2)29(38)35-33(31(40)41)17-8-20-37(33)30(39)26-15-18-34-19-16-26/h6-7,9-16,18-19,24H,3-5,8,17,20-22H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)/t24-,33-/m0/s1
InChIKeyAYFCYEBPUUNESV-RBBQXQBVSA-N
MW650.75 g/mol
LogP4.37
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683900) has the molecular formula C33H38N4O8S and a molecular weight of 650.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139683900
Molecular FormulaC33H38N4O8S
Molecular Weight650.75 g/mol
Exact Mass650.24
IUPAC Name(2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C[C@H](CC)C(=O)N[C@@]2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C33H38N4O8S/c1-3-5-21-45-32(42)36-46(43,44)28-10-7-6-9-27(28)25-13-11-23(12-14-25)22-24(4-2)29(38)35-33(31(40)41)17-8-20-37(33)30(39)26-15-18-34-19-16-26/h6-7,9-16,18-19,24H,3-5,8,17,20-22H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)/t24-,33-/m0/s1
InChIKeyAYFCYEBPUUNESV-RBBQXQBVSA-N
XLogP4.37
TPSA172.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683900) is (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C[C@H](CC)C(=O)N[C@@]2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AYFCYEBPUUNESV-RBBQXQBVSA-N. The full InChI is InChI=1S/C33H38N4O8S/c1-3-5-21-45-32(42)36-46(43,44)28-10-7-6-9-27(28)25-13-11-23(12-14-25)22-24(4-2)29(38)35-33(31(40)41)17-8-20-37(33)30(39)26-15-18-34-19-16-26/h6-7,9-16,18-19,24H,3-5,8,17,20-22H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)/t24-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 650.75 g/mol, XLogP of 4.37, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).