(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid

C41H52N2O12S2 — CID 167115659

IUPAC(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid
SMILESCc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NCC3COCCOCCOCCOCCO3)cc2)cc1
InChIInChI=1S/C41H52N2O12S2/c1-29-3-11-35(12-4-29)56-27-33(28-57(49,50)36-13-5-30(2)6-14-36)39(46)31-7-9-32(10-8-31)40(47)43-37(15-16-38(44)45)41(48)42-25-34-26-54-22-21-52-18-17-51-19-20-53-23-24-55-34/h3-14,33-34,37H,15-28H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t33?,34?,37-/m0/s1
InChIKeyWSPFBAOCJLUJGY-VGIRDQTJSA-N
MW829.00 g/mol
LogP3.91
Rot. Bonds16

About (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid

(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid (PubChem CID 167115659) has the molecular formula C41H52N2O12S2 and a molecular weight of 829.00 g/mol. Its IUPAC name is (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid
PubChem CID167115659
Molecular FormulaC41H52N2O12S2
Molecular Weight829.00 g/mol
Exact Mass828.30
IUPAC Name(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid
SMILESCc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NCC3COCCOCCOCCOCCO3)cc2)cc1
InChIInChI=1S/C41H52N2O12S2/c1-29-3-11-35(12-4-29)56-27-33(28-57(49,50)36-13-5-30(2)6-14-36)39(46)31-7-9-32(10-8-31)40(47)43-37(15-16-38(44)45)41(48)42-25-34-26-54-22-21-52-18-17-51-19-20-53-23-24-55-34/h3-14,33-34,37H,15-28H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t33?,34?,37-/m0/s1
InChIKeyWSPFBAOCJLUJGY-VGIRDQTJSA-N
XLogP3.91
TPSA192.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide
CID 146228329
(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
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 139307165
N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
CID 154953384
N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide
CID 129133580
1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide
CID 3620956
(2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide
CID 174273864
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
CID 90111474
(4S)-5-(1-adamantylmethylamino)-4-[[4-(3,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 67334933

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid?
The IUPAC name of (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid (CID 167115659) is (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid is Cc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NCC3COCCOCCOCCOCCO3)cc2)cc1.
What is the InChIKey of (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid?
The InChIKey is WSPFBAOCJLUJGY-VGIRDQTJSA-N. The full InChI is InChI=1S/C41H52N2O12S2/c1-29-3-11-35(12-4-29)56-27-33(28-57(49,50)36-13-5-30(2)6-14-36)39(46)31-7-9-32(10-8-31)40(47)43-37(15-16-38(44)45)41(48)42-25-34-26-54-22-21-52-18-17-51-19-20-53-23-24-55-34/h3-14,33-34,37H,15-28H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t33?,34?,37-/m0/s1.
What are the key properties of (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid?
(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid has a molecular weight of 829.00 g/mol, XLogP of 3.91, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid is sourced from PubChem (CID 167115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).