4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide

C38H60N4O10S2 — CID 124600524

IUPAC4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C38H60N4O10S2/c1-29(2)27-35(39-53(45,46)33-11-7-31(5)8-12-33)37(43)41-15-19-49-23-25-51-21-17-42(18-22-52-26-24-50-20-16-41)38(44)36(28-30(3)4)40-54(47,48)34-13-9-32(6)10-14-34/h7-14,29-30,35-36,39-40H,15-28H2,1-6H3/t35-,36-/m1/s1
InChIKeyWMUBNVTYMDCYSH-LQFQNGICSA-N
MW797.05 g/mol
LogP3.13
Rot. Bonds12

About 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide

4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide (PubChem CID 124600524) has the molecular formula C38H60N4O10S2 and a molecular weight of 797.05 g/mol. Its IUPAC name is 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
PubChem CID124600524
Molecular FormulaC38H60N4O10S2
Molecular Weight797.05 g/mol
Exact Mass796.38
IUPAC Name4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C38H60N4O10S2/c1-29(2)27-35(39-53(45,46)33-11-7-31(5)8-12-33)37(43)41-15-19-49-23-25-51-21-17-42(18-22-52-26-24-50-20-16-41)38(44)36(28-30(3)4)40-54(47,48)34-13-9-32(6)10-14-34/h7-14,29-30,35-36,39-40H,15-28H2,1-6H3/t35-,36-/m1/s1
InChIKeyWMUBNVTYMDCYSH-LQFQNGICSA-N
XLogP3.13
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.05
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
N-[4-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]sulfamoyl]phenyl]acetamide
CID 110285631
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 155168701
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-1-(4-methylphenyl)methanesulfonamide
CID 110285627
N-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 35510552
N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide
CID 155168559
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide (CID 124600524) is 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide?
The InChIKey is WMUBNVTYMDCYSH-LQFQNGICSA-N. The full InChI is InChI=1S/C38H60N4O10S2/c1-29(2)27-35(39-53(45,46)33-11-7-31(5)8-12-33)37(43)41-15-19-49-23-25-51-21-17-42(18-22-52-26-24-50-20-16-41)38(44)36(28-30(3)4)40-54(47,48)34-13-9-32(6)10-14-34/h7-14,29-30,35-36,39-40H,15-28H2,1-6H3/t35-,36-/m1/s1.
What are the key properties of 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide?
4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide has a molecular weight of 797.05 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 124600524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).