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

C21H31N5O5 — CID 7049575

IUPACmethyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@@H]1C(=O)N[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H31N5O5/c1-6-10-22-21(30)23-14-9-12-26(19(28)15-8-7-11-25(15)4)17(14)18(27)24-16(13(2)3)20(29)31-5/h6-8,11,13-14,16-17H,1,9-10,12H2,2-5H3,(H,24,27)(H2,22,23,30)/t14-,16+,17-/m0/s1
InChIKeyHEZOVIWFBPWVTR-UAGQMJEPSA-N
MW433.51 g/mol
LogP0.41
Rot. Bonds8

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

methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 7049575) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID7049575
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Namemethyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@@H]1C(=O)N[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H31N5O5/c1-6-10-22-21(30)23-14-9-12-26(19(28)15-8-7-11-25(15)4)17(14)18(27)24-16(13(2)3)20(29)31-5/h6-8,11,13-14,16-17H,1,9-10,12H2,2-5H3,(H,24,27)(H2,22,23,30)/t14-,16+,17-/m0/s1
InChIKeyHEZOVIWFBPWVTR-UAGQMJEPSA-N
XLogP0.41
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.41
H-Bond Donors ≤ 53
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 (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (CID 7049575) is methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is C=CCNC(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@@H]1C(=O)N[C@@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is HEZOVIWFBPWVTR-UAGQMJEPSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-6-10-22-21(30)23-14-9-12-26(19(28)15-8-7-11-25(15)4)17(14)18(27)24-16(13(2)3)20(29)31-5/h6-8,11,13-14,16-17H,1,9-10,12H2,2-5H3,(H,24,27)(H2,22,23,30)/t14-,16+,17-/m0/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 433.51 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 7049575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).