dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate

C26H41N5O7 — CID 135979286

IUPACdimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)CCCCCCC1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2C1)C(=O)OC
InChIInChI=1S/C26H41N5O7/c1-26(2,3)24(36)31-25-29-21-17(22(34)30-25)14-16(15-27-21)10-8-6-7-9-11-19(32)28-18(23(35)38-5)12-13-20(33)37-4/h16,18H,6-15H2,1-5H3,(H,28,32)(H3,27,29,30,31,34,36)/t16?,18-/m0/s1
InChIKeyFPXBKICDZFLVDU-DAFXYXGESA-N
MW535.64 g/mol
LogP2.29
Rot. Bonds13

About dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate

dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate (PubChem CID 135979286) has the molecular formula C26H41N5O7 and a molecular weight of 535.64 g/mol. Its IUPAC name is dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate
PubChem CID135979286
Molecular FormulaC26H41N5O7
Molecular Weight535.64 g/mol
Exact Mass535.30
IUPAC Namedimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)CCCCCCC1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2C1)C(=O)OC
InChIInChI=1S/C26H41N5O7/c1-26(2,3)24(36)31-25-29-21-17(22(34)30-25)14-16(15-27-21)10-8-6-7-9-11-19(32)28-18(23(35)38-5)12-13-20(33)37-4/h16,18H,6-15H2,1-5H3,(H,28,32)(H3,27,29,30,31,34,36)/t16?,18-/m0/s1
InChIKeyFPXBKICDZFLVDU-DAFXYXGESA-N
XLogP2.29
TPSA168.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate
CID 135474508
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
CID 135506941
dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate
CID 136813090
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate
CID 135990644
5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide
CID 135992025
dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate
CID 10501837
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid
CID 135977978

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate (CID 135979286) is dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate is COC(=O)CC[C@H](NC(=O)CCCCCCC1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2C1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate?
The InChIKey is FPXBKICDZFLVDU-DAFXYXGESA-N. The full InChI is InChI=1S/C26H41N5O7/c1-26(2,3)24(36)31-25-29-21-17(22(34)30-25)14-16(15-27-21)10-8-6-7-9-11-19(32)28-18(23(35)38-5)12-13-20(33)37-4/h16,18H,6-15H2,1-5H3,(H,28,32)(H3,27,29,30,31,34,36)/t16?,18-/m0/s1.
What are the key properties of dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate?
dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate has a molecular weight of 535.64 g/mol, XLogP of 2.29, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate is sourced from PubChem (CID 135979286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).