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

C38H60N4O10S2 — CID 124600522

IUPAC4-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
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCCOCC1
InChIInChI=1S/C38H60N4O10S2/c1-7-31(5)35(39-53(45,46)33-13-9-29(3)10-14-33)37(43)41-17-21-49-25-27-51-23-19-42(20-24-52-28-26-50-22-18-41)38(44)36(32(6)8-2)40-54(47,48)34-15-11-30(4)12-16-34/h9-16,31-32,35-36,39-40H,7-8,17-28H2,1-6H3/t31-,32-,35-,36+/m0/s1
InChIKeyVCZNKHZKSKYVPC-IMJQVECRSA-N
MW797.05 g/mol
LogP3.13
Rot. Bonds12

About 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

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 (PubChem CID 124600522) has the molecular formula C38H60N4O10S2 and a molecular weight of 797.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID124600522
Molecular FormulaC38H60N4O10S2
Molecular Weight797.05 g/mol
Exact Mass796.38
IUPAC Name4-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
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCCOCC1
InChIInChI=1S/C38H60N4O10S2/c1-7-31(5)35(39-53(45,46)33-13-9-29(3)10-14-33)37(43)41-17-21-49-25-27-51-23-19-42(20-24-52-28-26-50-22-18-41)38(44)36(32(6)8-2)40-54(47,48)34-15-11-30(4)12-16-34/h9-16,31-32,35-36,39-40H,7-8,17-28H2,1-6H3/t31-,32-,35-,36+/m0/s1
InChIKeyVCZNKHZKSKYVPC-IMJQVECRSA-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-[(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 with MolForge

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Related Compounds

4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
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-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
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-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
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
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404
(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 159640251
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
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
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCCOCC1.
What is the InChIKey of 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?
The InChIKey is VCZNKHZKSKYVPC-IMJQVECRSA-N. The full InChI is InChI=1S/C38H60N4O10S2/c1-7-31(5)35(39-53(45,46)33-13-9-29(3)10-14-33)37(43)41-17-21-49-25-27-51-23-19-42(20-24-52-28-26-50-22-18-41)38(44)36(32(6)8-2)40-54(47,48)34-15-11-30(4)12-16-34/h9-16,31-32,35-36,39-40H,7-8,17-28H2,1-6H3/t31-,32-,35-,36+/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 124600522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).