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

C16H29N7O3 — CID 90212321

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](CNCc2c[nH]c(=O)[nH]c2=O)N(C[C@@H](C)CN)C1
InChIInChI=1S/C16H29N7O3/c1-10(4-17)8-23-9-12(21-15(25)18-2)3-13(23)7-19-5-11-6-20-16(26)22-14(11)24/h6,10,12-13,19H,3-5,7-9,17H2,1-2H3,(H2,18,21,25)(H2,20,22,24,26)/t10-,12+,13-/m0/s1
InChIKeyLMJXMTLHUXIXEY-UHTWSYAYSA-N
MW367.45 g/mol
LogP-1.88
Rot. Bonds8

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

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 90212321) has the molecular formula C16H29N7O3 and a molecular weight of 367.45 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-methylurea.

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-methylurea
PubChem CID90212321
Molecular FormulaC16H29N7O3
Molecular Weight367.45 g/mol
Exact Mass367.23
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](CNCc2c[nH]c(=O)[nH]c2=O)N(C[C@@H](C)CN)C1
InChIInChI=1S/C16H29N7O3/c1-10(4-17)8-23-9-12(21-15(25)18-2)3-13(23)7-19-5-11-6-20-16(26)22-14(11)24/h6,10,12-13,19H,3-5,7-9,17H2,1-2H3,(H2,18,21,25)(H2,20,22,24,26)/t10-,12+,13-/m0/s1
InChIKeyLMJXMTLHUXIXEY-UHTWSYAYSA-N
XLogP-1.88
TPSA148.14 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 5-1.88
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-methylurea 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-methylurea?
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-methylurea (CID 90212321) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea.
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-methylurea?
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-methylurea is CNC(=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-methylurea?
The InChIKey is LMJXMTLHUXIXEY-UHTWSYAYSA-N. The full InChI is InChI=1S/C16H29N7O3/c1-10(4-17)8-23-9-12(21-15(25)18-2)3-13(23)7-19-5-11-6-20-16(26)22-14(11)24/h6,10,12-13,19H,3-5,7-9,17H2,1-2H3,(H2,18,21,25)(H2,20,22,24,26)/t10-,12+,13-/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-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 367.45 g/mol, XLogP of -1.88, 8 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-methylurea is sourced from PubChem (CID 90212321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).