methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate

C29H36N4O7S — CID 44588145

IUPACmethyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C
InChIInChI=1S/C29H36N4O7S/c1-18(2)27(29(37)30-17-26(35)40-5)31-28(36)23(16-19-12-14-20(34)15-13-19)32-41(38,39)25-11-7-8-21-22(25)9-6-10-24(21)33(3)4/h6-15,18,23,27,32,34H,16-17H2,1-5H3,(H,30,37)(H,31,36)/t23-,27-/m0/s1
InChIKeyRZWGMYZAJHRFGO-HOFKKMOUSA-N
MW584.70 g/mol
LogP1.93
Rot. Bonds12

About methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 44588145) has the molecular formula C29H36N4O7S and a molecular weight of 584.70 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate
PubChem CID44588145
Molecular FormulaC29H36N4O7S
Molecular Weight584.70 g/mol
Exact Mass584.23
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C
InChIInChI=1S/C29H36N4O7S/c1-18(2)27(29(37)30-17-26(35)40-5)31-28(36)23(16-19-12-14-20(34)15-13-19)32-41(38,39)25-11-7-8-21-22(25)9-6-10-24(21)33(3)4/h6-15,18,23,27,32,34H,16-17H2,1-5H3,(H,30,37)(H,31,36)/t23-,27-/m0/s1
InChIKeyRZWGMYZAJHRFGO-HOFKKMOUSA-N
XLogP1.93
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
(2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 129083699
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 53463746
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide
CID 87567662
(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 71403301
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18240111
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 21339392
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
CID 57339772

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 44588145) is methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is RZWGMYZAJHRFGO-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H36N4O7S/c1-18(2)27(29(37)30-17-26(35)40-5)31-28(36)23(16-19-12-14-20(34)15-13-19)32-41(38,39)25-11-7-8-21-22(25)9-6-10-24(21)33(3)4/h6-15,18,23,27,32,34H,16-17H2,1-5H3,(H,30,37)(H,31,36)/t23-,27-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 584.70 g/mol, XLogP of 1.93, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 44588145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).