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

C19H35N7O3 — CID 90210452

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H35N7O3/c1-12(6-20)10-26-11-14(23-18(29)25-19(2,3)4)5-15(26)9-21-7-13-8-22-17(28)24-16(13)27/h8,12,14-15,21H,5-7,9-11,20H2,1-4H3,(H2,23,25,29)(H2,22,24,27,28)/t12-,14+,15-/m0/s1
InChIKeyRWOBOVUUJIYLFX-CFVMTHIKSA-N
MW409.54 g/mol
LogP-0.71
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-tert-butylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 90210452) has the molecular formula C19H35N7O3 and a molecular weight of 409.54 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-tert-butylurea.

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-tert-butylurea
PubChem CID90210452
Molecular FormulaC19H35N7O3
Molecular Weight409.54 g/mol
Exact Mass409.28
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H35N7O3/c1-12(6-20)10-26-11-14(23-18(29)25-19(2,3)4)5-15(26)9-21-7-13-8-22-17(28)24-16(13)27/h8,12,14-15,21H,5-7,9-11,20H2,1-4H3,(H2,23,25,29)(H2,22,24,27,28)/t12-,14+,15-/m0/s1
InChIKeyRWOBOVUUJIYLFX-CFVMTHIKSA-N
XLogP-0.71
TPSA148.14 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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-tert-butylurea?
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-tert-butylurea (CID 90210452) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea.
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-tert-butylurea?
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-tert-butylurea is C[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCc1c[nH]c(=O)[nH]c1=O.
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-tert-butylurea?
The InChIKey is RWOBOVUUJIYLFX-CFVMTHIKSA-N. The full InChI is InChI=1S/C19H35N7O3/c1-12(6-20)10-26-11-14(23-18(29)25-19(2,3)4)5-15(26)9-21-7-13-8-22-17(28)24-16(13)27/h8,12,14-15,21H,5-7,9-11,20H2,1-4H3,(H2,23,25,29)(H2,22,24,27,28)/t12-,14+,15-/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-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 409.54 g/mol, XLogP of -0.71, 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-tert-butylurea is sourced from PubChem (CID 90210452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).