ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate

C37H45NO6S2 — CID 90111474

IUPACditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
SMILESCc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H45NO6S2/c1-24-9-17-29(18-10-24)45-22-28(23-46-30-19-11-25(2)12-20-30)33(40)26-13-15-27(16-14-26)34(41)38-31(35(42)44-37(6,7)8)21-32(39)43-36(3,4)5/h9-20,28,31H,21-23H2,1-8H3,(H,38,41)
InChIKeyADTQERWKHUWTIE-UHFFFAOYSA-N
MW663.90 g/mol
LogP7.86
Rot. Bonds13

About ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate

ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate (PubChem CID 90111474) has the molecular formula C37H45NO6S2 and a molecular weight of 663.90 g/mol. Its IUPAC name is ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
PubChem CID90111474
Molecular FormulaC37H45NO6S2
Molecular Weight663.90 g/mol
Exact Mass663.27
IUPAC Nameditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
SMILESCc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H45NO6S2/c1-24-9-17-29(18-10-24)45-22-28(23-46-30-19-11-25(2)12-20-30)33(40)26-13-15-27(16-14-26)34(41)38-31(35(42)44-37(6,7)8)21-32(39)43-36(3,4)5/h9-20,28,31H,21-23H2,1-8H3,(H,38,41)
InChIKeyADTQERWKHUWTIE-UHFFFAOYSA-N
XLogP7.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate with MolForge

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Related Compounds

N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide
CID 129133580
2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 42602520
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
(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
ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate
CID 129077492
ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
CID 6736185
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate?
The IUPAC name of ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate (CID 90111474) is ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate?
The canonical SMILES for ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate is Cc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate?
The InChIKey is ADTQERWKHUWTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO6S2/c1-24-9-17-29(18-10-24)45-22-28(23-46-30-19-11-25(2)12-20-30)33(40)26-13-15-27(16-14-26)34(41)38-31(35(42)44-37(6,7)8)21-32(39)43-36(3,4)5/h9-20,28,31H,21-23H2,1-8H3,(H,38,41).
What are the key properties of ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate?
ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate has a molecular weight of 663.90 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate is sourced from PubChem (CID 90111474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).