4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide

C36H48N6O6S — CID 50902020

IUPAC4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)N1CCN(Cc2cccnc2)C1=O
InChIInChI=1S/C36H48N6O6S/c1-5-26(4)33(42-19-18-40(36(42)46)23-28-12-9-17-38-21-28)35(45)39-31(20-27-10-7-6-8-11-27)32(43)24-41(22-25(2)3)49(47,48)30-15-13-29(14-16-30)34(37)44/h6-17,21,25-26,31-33,43H,5,18-20,22-24H2,1-4H3,(H2,37,44)(H,39,45)/t26-,31-,32+,33-/m0/s1
InChIKeyAQSNENUPIRCGBB-WOXHHFRHSA-N
MW692.88 g/mol
LogP3.27
Rot. Bonds17

About 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide

4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide (PubChem CID 50902020) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide
PubChem CID50902020
Molecular FormulaC36H48N6O6S
Molecular Weight692.88 g/mol
Exact Mass692.34
IUPAC Name4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)N1CCN(Cc2cccnc2)C1=O
InChIInChI=1S/C36H48N6O6S/c1-5-26(4)33(42-19-18-40(36(42)46)23-28-12-9-17-38-21-28)35(45)39-31(20-27-10-7-6-8-11-27)32(43)24-41(22-25(2)3)49(47,48)30-15-13-29(14-16-30)34(37)44/h6-17,21,25-26,31-33,43H,5,18-20,22-24H2,1-4H3,(H2,37,44)(H,39,45)/t26-,31-,32+,33-/m0/s1
InChIKeyAQSNENUPIRCGBB-WOXHHFRHSA-N
XLogP3.27
TPSA166.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.88
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide?
The IUPAC name of 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide (CID 50902020) is 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide.
What is the SMILES notation for 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide?
The canonical SMILES for 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)N1CCN(Cc2cccnc2)C1=O.
What is the InChIKey of 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide?
The InChIKey is AQSNENUPIRCGBB-WOXHHFRHSA-N. The full InChI is InChI=1S/C36H48N6O6S/c1-5-26(4)33(42-19-18-40(36(42)46)23-28-12-9-17-38-21-28)35(45)39-31(20-27-10-7-6-8-11-27)32(43)24-41(22-25(2)3)49(47,48)30-15-13-29(14-16-30)34(37)44/h6-17,21,25-26,31-33,43H,5,18-20,22-24H2,1-4H3,(H2,37,44)(H,39,45)/t26-,31-,32+,33-/m0/s1.
What are the key properties of 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide?
4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide has a molecular weight of 692.88 g/mol, XLogP of 3.27, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzamide is sourced from PubChem (CID 50902020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).