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

C21H31N5O5 — CID 11865792

IUPACmethyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C
InChIInChI=1S/C21H31N5O5/c1-13(2)22-21(30)23-14-11-17(19(28)25-10-6-8-16(25)20(29)31-4)26(12-14)18(27)15-7-5-9-24(15)3/h5,7,9,13-14,16-17H,6,8,10-12H2,1-4H3,(H2,22,23,30)/t14-,16+,17-/m0/s1
InChIKeyUPJJLFJSFPHTDO-UAGQMJEPSA-N
MW433.51 g/mol
LogP0.48
Rot. Bonds5

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

methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 11865792) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID11865792
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Namemethyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C
InChIInChI=1S/C21H31N5O5/c1-13(2)22-21(30)23-14-11-17(19(28)25-10-6-8-16(25)20(29)31-4)26(12-14)18(27)15-7-5-9-24(15)3/h5,7,9,13-14,16-17H,6,8,10-12H2,1-4H3,(H2,22,23,30)/t14-,16+,17-/m0/s1
InChIKeyUPJJLFJSFPHTDO-UAGQMJEPSA-N
XLogP0.48
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 11865792) is methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)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)c1cccn1C.
What is the InChIKey of methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is UPJJLFJSFPHTDO-UAGQMJEPSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-13(2)22-21(30)23-14-11-17(19(28)25-10-6-8-16(25)20(29)31-4)26(12-14)18(27)15-7-5-9-24(15)3/h5,7,9,13-14,16-17H,6,8,10-12H2,1-4H3,(H2,22,23,30)/t14-,16+,17-/m0/s1.
What are the key properties of methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11865792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).