1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea

C20H37N7O3 — CID 146212759

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)N[C@@H]1C[C@@H](CNCc2c[nH]c(=O)[nH]c2=O)N(C[C@@H](C)CN)C1
InChIInChI=1S/C20H37N7O3/c1-5-20(3,4)26-19(30)24-15-6-16(27(12-15)11-13(2)7-21)10-22-8-14-9-23-18(29)25-17(14)28/h9,13,15-16,22H,5-8,10-12,21H2,1-4H3,(H2,24,26,30)(H2,23,25,28,29)/t13-,15+,16-/m0/s1
InChIKeyYVWSSFWYNJQCMV-IMJJTQAJSA-N
MW423.56 g/mol
LogP-0.32
Rot. Bonds10

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea (PubChem CID 146212759) has the molecular formula C20H37N7O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea
PubChem CID146212759
Molecular FormulaC20H37N7O3
Molecular Weight423.56 g/mol
Exact Mass423.30
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)N[C@@H]1C[C@@H](CNCc2c[nH]c(=O)[nH]c2=O)N(C[C@@H](C)CN)C1
InChIInChI=1S/C20H37N7O3/c1-5-20(3,4)26-19(30)24-15-6-16(27(12-15)11-13(2)7-21)10-22-8-14-9-23-18(29)25-17(14)28/h9,13,15-16,22H,5-8,10-12,21H2,1-4H3,(H2,24,26,30)(H2,23,25,28,29)/t13-,15+,16-/m0/s1
InChIKeyYVWSSFWYNJQCMV-IMJJTQAJSA-N
XLogP-0.32
TPSA148.14 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea (CID 146212759) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea is CCC(C)(C)NC(=O)N[C@@H]1C[C@@H](CNCc2c[nH]c(=O)[nH]c2=O)N(C[C@@H](C)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea?
The InChIKey is YVWSSFWYNJQCMV-IMJJTQAJSA-N. The full InChI is InChI=1S/C20H37N7O3/c1-5-20(3,4)26-19(30)24-15-6-16(27(12-15)11-13(2)7-21)10-22-8-14-9-23-18(29)25-17(14)28/h9,13,15-16,22H,5-8,10-12,21H2,1-4H3,(H2,24,26,30)(H2,23,25,28,29)/t13-,15+,16-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea has a molecular weight of 423.56 g/mol, XLogP of -0.32, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-(2-methylbutan-2-yl)urea is sourced from PubChem (CID 146212759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).