methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

C18H23N5O6 — CID 57203886

IUPACmethyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NC(=O)OC)cc2)C1=O
InChIInChI=1S/C18H23N5O6/c1-28-14(24)7-9-20-17(26)21-13-8-10-23(16(13)25)12-5-3-11(4-6-12)15(19)22-18(27)29-2/h3-6,13H,7-10H2,1-2H3,(H2,19,22,27)(H2,20,21,26)/t13-/m0/s1
InChIKeyYMEYADGURVESPW-ZDUSSCGKSA-N
MW405.41 g/mol
LogP0.13
Rot. Bonds6

About methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 57203886) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID57203886
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Namemethyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NC(=O)OC)cc2)C1=O
InChIInChI=1S/C18H23N5O6/c1-28-14(24)7-9-20-17(26)21-13-8-10-23(16(13)25)12-5-3-11(4-6-12)15(19)22-18(27)29-2/h3-6,13H,7-10H2,1-2H3,(H2,19,22,27)(H2,20,21,26)/t13-/m0/s1
InChIKeyYMEYADGURVESPW-ZDUSSCGKSA-N
XLogP0.13
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
CID 15516866
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254312
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254289
propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189
propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 149149567
acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 159674811
pentyl 3-[[(3S)-1-[4-[N'-(dimethylcarbamoyloxy)carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254046
ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 70083317
ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57319578

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 57203886) is methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is COC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NC(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is YMEYADGURVESPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-28-14(24)7-9-20-17(26)21-13-8-10-23(16(13)25)12-5-3-11(4-6-12)15(19)22-18(27)29-2/h3-6,13H,7-10H2,1-2H3,(H2,19,22,27)(H2,20,21,26)/t13-/m0/s1.
What are the key properties of methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 405.41 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 57203886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).