1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid

C30H47N3O8S — CID 69321196

IUPAC1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESC=CS(=O)(=O)C=C.CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H41N3O6.C4H6O2S/c1-16(2)12-20(23(30)28-22(25(32)33)14-18(5)6)27-24(31)21(13-17(3)4)29-26(34)35-15-19-10-8-7-9-11-19;1-3-7(5,6)4-2/h7-11,16-18,20-22H,12-15H2,1-6H3,(H,27,31)(H,28,30)(H,29,34)(H,32,33);3-4H,1-2H2
InChIKeyQGXCEHDTBVVLRK-UHFFFAOYSA-N
MW609.79 g/mol
LogP4.16
Rot. Bonds16

About 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid

1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 69321196) has the molecular formula C30H47N3O8S and a molecular weight of 609.79 g/mol. Its IUPAC name is 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID69321196
Molecular FormulaC30H47N3O8S
Molecular Weight609.79 g/mol
Exact Mass609.31
IUPAC Name1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESC=CS(=O)(=O)C=C.CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H41N3O6.C4H6O2S/c1-16(2)12-20(23(30)28-22(25(32)33)14-18(5)6)27-24(31)21(13-17(3)4)29-26(34)35-15-19-10-8-7-9-11-19;1-3-7(5,6)4-2/h7-11,16-18,20-22H,12-15H2,1-6H3,(H,27,31)(H,28,30)(H,29,34)(H,32,33);3-4H,1-2H2
InChIKeyQGXCEHDTBVVLRK-UHFFFAOYSA-N
XLogP4.16
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.79
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene
CID 67334740
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
CID 67335724
CID 67335724
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 67333957
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335

Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid (CID 69321196) is 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid is C=CS(=O)(=O)C=C.CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is QGXCEHDTBVVLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O6.C4H6O2S/c1-16(2)12-20(23(30)28-22(25(32)33)14-18(5)6)27-24(31)21(13-17(3)4)29-26(34)35-15-19-10-8-7-9-11-19;1-3-7(5,6)4-2/h7-11,16-18,20-22H,12-15H2,1-6H3,(H,27,31)(H,28,30)(H,29,34)(H,32,33);3-4H,1-2H2.
What are the key properties of 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 609.79 g/mol, XLogP of 4.16, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 69321196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).