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

C37H48N2O11S — CID 147604936

IUPAC5-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
SMILESCCOC(=O)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OCC)C(C)C)c1ccccc1
InChIInChI=1S/C37H48N2O11S/c1-6-48-32(41)20-28(21-33(42)50-24-26-14-10-8-11-15-26)36(44)39-35(27-16-12-9-13-17-27)31(40)23-30(25(3)4)37(45)38-29(18-19-51(5,46)47)22-34(43)49-7-2/h8-19,25,28-30,35H,6-7,20-24H2,1-5H3,(H,38,45)(H,39,44)/b19-18+/t28-,29-,30+,35+/m1/s1
InChIKeyGAWHULLSOOSVPE-CLEILONHSA-N
MW728.86 g/mol
LogP3.77
Rot. Bonds21

About 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

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 (PubChem CID 147604936) has the molecular formula C37H48N2O11S and a molecular weight of 728.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID147604936
Molecular FormulaC37H48N2O11S
Molecular Weight728.86 g/mol
Exact Mass728.30
IUPAC Name5-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
SMILESCCOC(=O)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OCC)C(C)C)c1ccccc1
InChIInChI=1S/C37H48N2O11S/c1-6-48-32(41)20-28(21-33(42)50-24-26-14-10-8-11-15-26)36(44)39-35(27-16-12-9-13-17-27)31(40)23-30(25(3)4)37(45)38-29(18-19-51(5,46)47)22-34(43)49-7-2/h8-19,25,28-30,35H,6-7,20-24H2,1-5H3,(H,38,45)(H,39,44)/b19-18+/t28-,29-,30+,35+/m1/s1
InChIKeyGAWHULLSOOSVPE-CLEILONHSA-N
XLogP3.77
TPSA188.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 53.77
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-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 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-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
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
(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
(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid
CID 135202243
(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
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-propan-2-ylsulfonylpent-4-enoic acid
CID 88542587
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
CID 91384110
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OCC)C(C)C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GAWHULLSOOSVPE-CLEILONHSA-N. The full InChI is InChI=1S/C37H48N2O11S/c1-6-48-32(41)20-28(21-33(42)50-24-26-14-10-8-11-15-26)36(44)39-35(27-16-12-9-13-17-27)31(40)23-30(25(3)4)37(45)38-29(18-19-51(5,46)47)22-34(43)49-7-2/h8-19,25,28-30,35H,6-7,20-24H2,1-5H3,(H,38,45)(H,39,44)/b19-18+/t28-,29-,30+,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 728.86 g/mol, XLogP of 3.77, 21 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-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 is sourced from PubChem (CID 147604936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).