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

C34H52N2O10S — CID 152828904

IUPACtert-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
SMILESCC(C)[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C34H52N2O10S/c1-21(2)30(36-32(42)24(19-28(39)45-33(4,5)6)18-23-11-13-26(37)14-12-23)27(38)17-22(3)31(41)35-25(15-16-47(10,43)44)20-29(40)46-34(7,8)9/h11-16,21-22,24-25,30,37H,17-20H2,1-10H3,(H,35,41)(H,36,42)/b16-15+/t22-,24-,25-,30+/m1/s1
InChIKeySVVBVKUZUQIMSN-LYEBBZSXSA-N
MW680.86 g/mol
LogP3.79
Rot. Bonds16

About 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

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 (PubChem CID 152828904) has the molecular formula C34H52N2O10S and a molecular weight of 680.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID152828904
Molecular FormulaC34H52N2O10S
Molecular Weight680.86 g/mol
Exact Mass680.33
IUPAC Nametert-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
SMILESCC(C)[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C34H52N2O10S/c1-21(2)30(36-32(42)24(19-28(39)45-33(4,5)6)18-23-11-13-26(37)14-12-23)27(38)17-22(3)31(41)35-25(15-16-47(10,43)44)20-29(40)46-34(7,8)9/h11-16,21-22,24-25,30,37H,17-20H2,1-10H3,(H,35,41)(H,36,42)/b16-15+/t22-,24-,25-,30+/m1/s1
InChIKeySVVBVKUZUQIMSN-LYEBBZSXSA-N
XLogP3.79
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.86
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate
CID 134419590
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 (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate
CID 134322909
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
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
tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate
CID 135202094
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
CID 129067283
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
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 44520165
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pent-4-enoic acid
CID 70244590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is SVVBVKUZUQIMSN-LYEBBZSXSA-N. The full InChI is InChI=1S/C34H52N2O10S/c1-21(2)30(36-32(42)24(19-28(39)45-33(4,5)6)18-23-11-13-26(37)14-12-23)27(38)17-22(3)31(41)35-25(15-16-47(10,43)44)20-29(40)46-34(7,8)9/h11-16,21-22,24-25,30,37H,17-20H2,1-10H3,(H,35,41)(H,36,42)/b16-15+/t22-,24-,25-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 680.86 g/mol, XLogP of 3.79, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152828904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).