(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide

C16H20BrN7O4 — CID 22799148

About (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 22799148) has the molecular formula C16H20BrN7O4 and a molecular weight of 454.29 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 22799148
• Molecular Formula: C16H20BrN7O4
• Molecular Weight: 454.29 g/mol
• Exact Mass: 453.08
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCc1[nH]c(=O)[nH]c(=O)c1Br
• InChI: InChI=1S/C16H20BrN7O4/c17-12-10(22-16(28)23-14(12)26)6-20-13(25)11-2-1-3-24(11)15(27)9(18)4-8-5-19-7-21-8/h5,7,9,11H,1-4,6,18H2,(H,19,21)(H,20,25)(H2,22,23,26,28)/t9-,11-/m0/s1
• InChIKey: YUYJKTCKZAMUTL-ONGXEEELSA-N
• XLogP: -1.27
• TPSA: 169.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.29
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide (CID 22799148) is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide is N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCc1[nH]c(=O)[nH]c(=O)c1Br.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is YUYJKTCKZAMUTL-ONGXEEELSA-N. The full InChI is InChI=1S/C16H20BrN7O4/c17-12-10(22-16(28)23-14(12)26)6-20-13(25)11-2-1-3-24(11)15(27)9(18)4-8-5-19-7-21-8/h5,7,9,11H,1-4,6,18H2,(H,19,21)(H,20,25)(H2,22,23,26,28)/t9-,11-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 454.29 g/mol, XLogP of -1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22799148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).