methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate

C20H25N5O4 — CID 11596451

IUPACmethyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIInChI=1S/C20H25N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-10,12H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
InChIKeyKSXRUYFDGXPBBO-IKGGRYGDSA-N
MW399.45 g/mol
LogP1.23
Rot. Bonds5

About methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate

methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate (PubChem CID 11596451) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
PubChem CID11596451
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Namemethyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIInChI=1S/C20H25N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-10,12H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
InChIKeyKSXRUYFDGXPBBO-IKGGRYGDSA-N
XLogP1.23
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate (CID 11596451) is methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1.
What is the InChIKey of methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
The InChIKey is KSXRUYFDGXPBBO-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-10,12H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1.
What are the key properties of methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate has a molecular weight of 399.45 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 11596451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).