methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate

C23H38N4O7 — CID 11733575

IUPACmethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
SMILESCCCCCC[C@@H](C(=O)OC)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H38N4O7/c1-7-8-9-10-11-17(20(30)33-6)27(13-12-24-22(32)34-23(3,4)5)18(28)15-26-14-16(2)19(29)25-21(26)31/h14,17H,7-13,15H2,1-6H3,(H,24,32)(H,25,29,31)/t17-/m0/s1
InChIKeyGRWFOWHPTSXJKL-KRWDZBQOSA-N
MW482.58 g/mol
LogP1.71
Rot. Bonds12

About methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate

methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate (PubChem CID 11733575) has the molecular formula C23H38N4O7 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
PubChem CID11733575
Molecular FormulaC23H38N4O7
Molecular Weight482.58 g/mol
Exact Mass482.27
IUPAC Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
SMILESCCCCCC[C@@H](C(=O)OC)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H38N4O7/c1-7-8-9-10-11-17(20(30)33-6)27(13-12-24-22(32)34-23(3,4)5)18(28)15-26-14-16(2)19(29)25-21(26)31/h14,17H,7-13,15H2,1-6H3,(H,24,32)(H,25,29,31)/t17-/m0/s1
InChIKeyGRWFOWHPTSXJKL-KRWDZBQOSA-N
XLogP1.71
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013904
Methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 21105993
Ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 69418963
methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 11774582
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(pentacosa-10,12-diynoylamino)ethyl]amino]acetate
CID 12184768
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(octadecanoylamino)ethyl]amino]acetate
CID 12184771
(S)-Methyl 5-((tert-butoxycarbonyl)amino)-2-(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)pentanoate
CID 15297684
(S)-Methyl 5-((S)-5-((tert-butoxycarbonyl)amino)-2-(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)pentanamido)-2-(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)pentanoate
CID 15332291
1-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid
CID 15479945
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]acetate
CID 21597087
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23241587
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
CID 46217829

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
The IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate (CID 11733575) is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
The canonical SMILES for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate is CCCCCC[C@@H](C(=O)OC)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
The InChIKey is GRWFOWHPTSXJKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H38N4O7/c1-7-8-9-10-11-17(20(30)33-6)27(13-12-24-22(32)34-23(3,4)5)18(28)15-26-14-16(2)19(29)25-21(26)31/h14,17H,7-13,15H2,1-6H3,(H,24,32)(H,25,29,31)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate has a molecular weight of 482.58 g/mol, XLogP of 1.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate is sourced from PubChem (CID 11733575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).