(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C34H39NO10S2 — CID 131999125

IUPAC(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C34H39NO10S2/c1-22-6-14-27(15-7-22)46(41,42)20-26(21-47(43,44)28-16-8-23(2)9-17-28)31(37)24-10-12-25(13-11-24)32(38)35-29(33(39)40)18-19-30(36)45-34(3,4)5/h6-17,26,29H,18-21H2,1-5H3,(H,35,38)(H,39,40)/t29-/m1/s1
InChIKeySVFCMNCRBUGPER-GDLZYMKVSA-N
MW685.82 g/mol
LogP4.36
Rot. Bonds14

About (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 131999125) has the molecular formula C34H39NO10S2 and a molecular weight of 685.82 g/mol. Its IUPAC name is (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID131999125
Molecular FormulaC34H39NO10S2
Molecular Weight685.82 g/mol
Exact Mass685.20
IUPAC Name(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C34H39NO10S2/c1-22-6-14-27(15-7-22)46(41,42)20-26(21-47(43,44)28-16-8-23(2)9-17-28)31(37)24-10-12-25(13-11-24)32(38)35-29(33(39)40)18-19-30(36)45-34(3,4)5/h6-17,26,29H,18-21H2,1-5H3,(H,35,38)(H,39,40)/t29-/m1/s1
InChIKeySVFCMNCRBUGPER-GDLZYMKVSA-N
XLogP4.36
TPSA178.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
CID 154953384
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid
CID 134920353
(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid
CID 169083145
ethyl (4R)-5-(4-methylphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 126640109
ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
CID 90111474
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 106931658
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
CID 131999132
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 131999125) is (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is SVFCMNCRBUGPER-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H39NO10S2/c1-22-6-14-27(15-7-22)46(41,42)20-26(21-47(43,44)28-16-8-23(2)9-17-28)31(37)24-10-12-25(13-11-24)32(38)35-29(33(39)40)18-19-30(36)45-34(3,4)5/h6-17,26,29H,18-21H2,1-5H3,(H,35,38)(H,39,40)/t29-/m1/s1.
What are the key properties of (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 685.82 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 131999125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).