methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate

C19H31N3O6 — CID 134694139

IUPACmethyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCCNC(=O)C1O[C@@H]1C(=O)N[C@H](C(=O)N1CCCC1C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12?,13-,14?,15-/m0/s1
InChIKeyXGWSRLSPWIEMLQ-UHKNOIMOSA-N
MW397.47 g/mol
LogP-0.03
Rot. Bonds9

About methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate

methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 134694139) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
PubChem CID134694139
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Namemethyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCCNC(=O)C1O[C@@H]1C(=O)N[C@H](C(=O)N1CCCC1C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12?,13-,14?,15-/m0/s1
InChIKeyXGWSRLSPWIEMLQ-UHKNOIMOSA-N
XLogP-0.03
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 169180809
sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 23671556
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
(2S)-1-[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71347488
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 71175306
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742895
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159
methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate
CID 174660791

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate (CID 134694139) is methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate is CCCNC(=O)C1O[C@@H]1C(=O)N[C@H](C(=O)N1CCCC1C(=O)OC)[C@@H](C)CC.
What is the InChIKey of methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is XGWSRLSPWIEMLQ-UHKNOIMOSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12?,13-,14?,15-/m0/s1.
What are the key properties of methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate?
methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 397.47 g/mol, XLogP of -0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).