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

C43H59ClN2O11S — CID 147462805

IUPAC5-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
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(\Cl)S(=O)(=O)C(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C43H59ClN2O11S/c1-27(2)33(41(52)45-32(24-38(50)57-43(8,9)10)23-35(44)58(53,54)28(3)4)25-34(47)39(30-19-15-12-16-20-30)46-40(51)31(22-37(49)56-42(5,6)7)21-36(48)55-26-29-17-13-11-14-18-29/h11-20,23,27-28,31-33,39H,21-22,24-26H2,1-10H3,(H,45,52)(H,46,51)/b35-23+/t31-,32+,33-,39-/m0/s1
InChIKeyFAGGDGYBOIWZON-TVOXQAILSA-N
MW847.47 g/mol
LogP6.68
Rot. Bonds20

About 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

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 (PubChem CID 147462805) has the molecular formula C43H59ClN2O11S and a molecular weight of 847.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID147462805
Molecular FormulaC43H59ClN2O11S
Molecular Weight847.47 g/mol
Exact Mass846.35
IUPAC Name5-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
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(\Cl)S(=O)(=O)C(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C43H59ClN2O11S/c1-27(2)33(41(52)45-32(24-38(50)57-43(8,9)10)23-35(44)58(53,54)28(3)4)25-34(47)39(30-19-15-12-16-20-30)46-40(51)31(22-37(49)56-42(5,6)7)21-36(48)55-26-29-17-13-11-14-18-29/h11-20,23,27-28,31-33,39H,21-22,24-26H2,1-10H3,(H,45,52)(H,46,51)/b35-23+/t31-,32+,33-,39-/m0/s1
InChIKeyFAGGDGYBOIWZON-TVOXQAILSA-N
XLogP6.68
TPSA188.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.47
LogP ≤ 56.68
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)-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 with MolForge

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Related Compounds

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-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
(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
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
(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
3-methyl-2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 75040992
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(\Cl)S(=O)(=O)C(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FAGGDGYBOIWZON-TVOXQAILSA-N. The full InChI is InChI=1S/C43H59ClN2O11S/c1-27(2)33(41(52)45-32(24-38(50)57-43(8,9)10)23-35(44)58(53,54)28(3)4)25-34(47)39(30-19-15-12-16-20-30)46-40(51)31(22-37(49)56-42(5,6)7)21-36(48)55-26-29-17-13-11-14-18-29/h11-20,23,27-28,31-33,39H,21-22,24-26H2,1-10H3,(H,45,52)(H,46,51)/b35-23+/t31-,32+,33-,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 847.47 g/mol, XLogP of 6.68, 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)-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 is sourced from PubChem (CID 147462805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).