5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate

C42H58N2O11S — CID 159170187

IUPAC5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C42H58N2O11S/c1-28(2)33(40(50)43-32(22-23-56(9,51)52)20-21-35(46)54-41(3,4)5)26-34(45)38(30-18-14-11-15-19-30)44-39(49)31(25-37(48)55-42(6,7)8)24-36(47)53-27-29-16-12-10-13-17-29/h10-19,22-23,28,31-33,38H,20-21,24-27H2,1-9H3,(H,43,50)(H,44,49)/b23-22+/t31-,32-,33-,38-/m0/s1
InChIKeyKLOYUFOETGPIGK-NPKYZDGWSA-N
MW799.00 g/mol
LogP5.72
Rot. Bonds20

About 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate

5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate (PubChem CID 159170187) has the molecular formula C42H58N2O11S and a molecular weight of 799.00 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
PubChem CID159170187
Molecular FormulaC42H58N2O11S
Molecular Weight799.00 g/mol
Exact Mass798.38
IUPAC Name5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C42H58N2O11S/c1-28(2)33(40(50)43-32(22-23-56(9,51)52)20-21-35(46)54-41(3,4)5)26-34(45)38(30-18-14-11-15-19-30)44-39(49)31(25-37(48)55-42(6,7)8)24-36(47)53-27-29-16-12-10-13-17-29/h10-19,22-23,28,31-33,38H,20-21,24-27H2,1-9H3,(H,43,50)(H,44,49)/b23-22+/t31-,32-,33-,38-/m0/s1
InChIKeyKLOYUFOETGPIGK-NPKYZDGWSA-N
XLogP5.72
TPSA188.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.00
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate with MolForge

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Related Compounds

5-O-benzyl 1-O-methyl (3R)-3-[[(1S,4S)-4-[[(E,3S)-5-methoxy-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147902261
5-O-benzyl 1-O-ethyl (3R)-3-[[(1S,4S)-4-[[(E,3S)-5-ethoxy-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147604936
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-4-[[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-5-oxo-1-propan-2-ylsulfonylpent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147462805
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5S)-6-methyl-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 58206087
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5R)-6-methyl-1-(1-methylindol-3-yl)-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 153007320
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788
(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid
CID 158164436
(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 71471002
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
CID 160633967
tert-butyl (3R)-4-[[(3S,6R)-2,6-dimethyl-7-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoate
CID 152828904
8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
CID 58206107

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate (CID 159170187) is 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate is CC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate?
The InChIKey is KLOYUFOETGPIGK-NPKYZDGWSA-N. The full InChI is InChI=1S/C42H58N2O11S/c1-28(2)33(40(50)43-32(22-23-56(9,51)52)20-21-35(46)54-41(3,4)5)26-34(45)38(30-18-14-11-15-19-30)44-39(49)31(25-37(48)55-42(6,7)8)24-36(47)53-27-29-16-12-10-13-17-29/h10-19,22-23,28,31-33,38H,20-21,24-27H2,1-9H3,(H,43,50)(H,44,49)/b23-22+/t31-,32-,33-,38-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate?
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate has a molecular weight of 799.00 g/mol, XLogP of 5.72, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate is sourced from PubChem (CID 159170187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).