dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate

C25H32N6O8 — CID 135990644

IUPACdimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(NCCCc2c(NC(C)=O)nc(NC(C)=O)[nH]c2=O)cc1)C(=O)OC
InChIInChI=1S/C25H32N6O8/c1-14(32)27-21-18(23(36)31-25(30-21)28-15(2)33)6-5-13-26-17-9-7-16(8-10-17)22(35)29-19(24(37)39-4)11-12-20(34)38-3/h7-10,19,26H,5-6,11-13H2,1-4H3,(H,29,35)(H3,27,28,30,31,32,33,36)/t19-/m0/s1
InChIKeyGSRMHYXLVWRSQJ-IBGZPJMESA-N
MW544.57 g/mol
LogP0.96
Rot. Bonds13

About dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate

dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate (PubChem CID 135990644) has the molecular formula C25H32N6O8 and a molecular weight of 544.57 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate
PubChem CID135990644
Molecular FormulaC25H32N6O8
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Namedimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(NCCCc2c(NC(C)=O)nc(NC(C)=O)[nH]c2=O)cc1)C(=O)OC
InChIInChI=1S/C25H32N6O8/c1-14(32)27-21-18(23(36)31-25(30-21)28-15(2)33)6-5-13-26-17-9-7-16(8-10-17)22(35)29-19(24(37)39-4)11-12-20(34)38-3/h7-10,19,26H,5-6,11-13H2,1-4H3,(H,29,35)(H3,27,28,30,31,32,33,36)/t19-/m0/s1
InChIKeyGSRMHYXLVWRSQJ-IBGZPJMESA-N
XLogP0.96
TPSA197.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate
CID 136813090
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid
CID 171370585
dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 125332374
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
CID 138756578
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866
diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 135493745
methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate
CID 10406023

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate (CID 135990644) is dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc(NCCCc2c(NC(C)=O)nc(NC(C)=O)[nH]c2=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate?
The InChIKey is GSRMHYXLVWRSQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N6O8/c1-14(32)27-21-18(23(36)31-25(30-21)28-15(2)33)6-5-13-26-17-9-7-16(8-10-17)22(35)29-19(24(37)39-4)11-12-20(34)38-3/h7-10,19,26H,5-6,11-13H2,1-4H3,(H,29,35)(H3,27,28,30,31,32,33,36)/t19-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate?
dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate has a molecular weight of 544.57 g/mol, XLogP of 0.96, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135990644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).