methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

C20H29N5O5 — CID 3560734

IUPACmethyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESC=CCNC(=O)NC1CCN(C(=O)c2cccn2C)C1C(=O)NCCCC(=O)OC
InChIInChI=1S/C20H29N5O5/c1-4-10-22-20(29)23-14-9-13-25(19(28)15-7-6-12-24(15)2)17(14)18(27)21-11-5-8-16(26)30-3/h4,6-7,12,14,17H,1,5,8-11,13H2,2-3H3,(H,21,27)(H2,22,23,29)
InChIKeySODNCEXBAYFCDW-UHFFFAOYSA-N
MW419.48 g/mol
LogP0.16
Rot. Bonds9

About methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 3560734) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID3560734
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Namemethyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESC=CCNC(=O)NC1CCN(C(=O)c2cccn2C)C1C(=O)NCCCC(=O)OC
InChIInChI=1S/C20H29N5O5/c1-4-10-22-20(29)23-14-9-13-25(19(28)15-7-6-12-24(15)2)17(14)18(27)21-11-5-8-16(26)30-3/h4,6-7,12,14,17H,1,5,8-11,13H2,2-3H3,(H,21,27)(H2,22,23,29)
InChIKeySODNCEXBAYFCDW-UHFFFAOYSA-N
XLogP0.16
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (CID 3560734) is methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is C=CCNC(=O)NC1CCN(C(=O)c2cccn2C)C1C(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is SODNCEXBAYFCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-4-10-22-20(29)23-14-9-13-25(19(28)15-7-6-12-24(15)2)17(14)18(27)21-11-5-8-16(26)30-3/h4,6-7,12,14,17H,1,5,8-11,13H2,2-3H3,(H,21,27)(H2,22,23,29).
What are the key properties of methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 419.48 g/mol, XLogP of 0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 3560734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).