N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide

C20H27N7O3 — CID 122184247

IUPACN-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide
SMILESCCCc1ncc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C20H27N7O3/c1-3-5-17-24-10-13(25-17)8-14(20(30)27-7-4-6-16(27)18(21)28)26-19(29)15-11-22-12(2)9-23-15/h9-11,14,16H,3-8H2,1-2H3,(H2,21,28)(H,24,25)(H,26,29)/t14-,16-/m0/s1
InChIKeyNPLIIIBZQXQGPW-HOCLYGCPSA-N
MW413.48 g/mol
LogP0.28
Rot. Bonds8

About N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide

N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide (PubChem CID 122184247) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide
PubChem CID122184247
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC NameN-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide
SMILESCCCc1ncc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C20H27N7O3/c1-3-5-17-24-10-13(25-17)8-14(20(30)27-7-4-6-16(27)18(21)28)26-19(29)15-11-22-12(2)9-23-15/h9-11,14,16H,3-8H2,1-2H3,(H2,21,28)(H,24,25)(H,26,29)/t14-,16-/m0/s1
InChIKeyNPLIIIBZQXQGPW-HOCLYGCPSA-N
XLogP0.28
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide (CID 122184247) is N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide is CCCc1ncc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1.
What is the InChIKey of N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide?
The InChIKey is NPLIIIBZQXQGPW-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-3-5-17-24-10-13(25-17)8-14(20(30)27-7-4-6-16(27)18(21)28)26-19(29)15-11-22-12(2)9-23-15/h9-11,14,16H,3-8H2,1-2H3,(H2,21,28)(H,24,25)(H,26,29)/t14-,16-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide?
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 122184247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).