methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C20H28N6O5 — CID 26763142

IUPACmethyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cnccn1
InChIInChI=1S/C20H28N6O5/c1-12(2)23-20(30)24-13-9-16(18(28)25-8-4-5-15(25)19(29)31-3)26(11-13)17(27)14-10-21-6-7-22-14/h6-7,10,12-13,15-16H,4-5,8-9,11H2,1-3H3,(H2,23,24,30)/t13-,15+,16-/m0/s1
InChIKeyHCQUFKAIZFDYRC-IMJJTQAJSA-N
MW432.48 g/mol
LogP-0.07
Rot. Bonds5

About methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 26763142) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID26763142
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Namemethyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cnccn1
InChIInChI=1S/C20H28N6O5/c1-12(2)23-20(30)24-13-9-16(18(28)25-8-4-5-15(25)19(29)31-3)26(11-13)17(27)14-10-21-6-7-22-14/h6-7,10,12-13,15-16H,4-5,8-9,11H2,1-3H3,(H2,23,24,30)/t13-,15+,16-/m0/s1
InChIKeyHCQUFKAIZFDYRC-IMJJTQAJSA-N
XLogP-0.07
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 26763142) is methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cnccn1.
What is the InChIKey of methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is HCQUFKAIZFDYRC-IMJJTQAJSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-12(2)23-20(30)24-13-9-16(18(28)25-8-4-5-15(25)19(29)31-3)26(11-13)17(27)14-10-21-6-7-22-14/h6-7,10,12-13,15-16H,4-5,8-9,11H2,1-3H3,(H2,23,24,30)/t13-,15+,16-/m0/s1.
What are the key properties of methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 432.48 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26763142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).