methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C21H29N5O5 — CID 5180115

IUPACmethyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=CCNC(=O)NC1CCN(C(=O)c2cccn2C)C1C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C21H29N5O5/c1-4-10-22-21(30)23-14-9-13-26(18(27)15-7-5-11-24(15)2)17(14)19(28)25-12-6-8-16(25)20(29)31-3/h4-5,7,11,14,16-17H,1,6,8-10,12-13H2,2-3H3,(H2,22,23,30)
InChIKeyWFTBGBVURIOCGP-UHFFFAOYSA-N
MW431.49 g/mol
LogP0.26
Rot. Bonds6

About methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 5180115) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID5180115
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Namemethyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=CCNC(=O)NC1CCN(C(=O)c2cccn2C)C1C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C21H29N5O5/c1-4-10-22-21(30)23-14-9-13-26(18(27)15-7-5-11-24(15)2)17(14)19(28)25-12-6-8-16(25)20(29)31-3/h4-5,7,11,14,16-17H,1,6,8-10,12-13H2,2-3H3,(H2,22,23,30)
InChIKeyWFTBGBVURIOCGP-UHFFFAOYSA-N
XLogP0.26
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 5180115) is methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is C=CCNC(=O)NC1CCN(C(=O)c2cccn2C)C1C(=O)N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is WFTBGBVURIOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-4-10-22-21(30)23-14-9-13-26(18(27)15-7-5-11-24(15)2)17(14)19(28)25-12-6-8-16(25)20(29)31-3/h4-5,7,11,14,16-17H,1,6,8-10,12-13H2,2-3H3,(H2,22,23,30).
What are the key properties of methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5180115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).