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

C21H30N6O6 — CID 173254289

IUPACpentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCCCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(N)=O)cc2)C1=O
InChIInChI=1S/C21H30N6O6/c1-2-3-4-13-32-17(28)9-11-24-21(31)25-16-10-12-27(19(16)29)15-7-5-14(6-8-15)18(22)26-33-20(23)30/h5-8,16H,2-4,9-13H2,1H3,(H2,22,26)(H2,23,30)(H2,24,25,31)/t16-/m0/s1
InChIKeyRHHCNVQAQCKNLL-INIZCTEOSA-N
MW462.51 g/mol
LogP0.93
Rot. Bonds11

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

pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 173254289) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namepentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID173254289
Molecular FormulaC21H30N6O6
Molecular Weight462.51 g/mol
Exact Mass462.22
IUPAC Namepentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCCCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(N)=O)cc2)C1=O
InChIInChI=1S/C21H30N6O6/c1-2-3-4-13-32-17(28)9-11-24-21(31)25-16-10-12-27(19(16)29)15-7-5-14(6-8-15)18(22)26-33-20(23)30/h5-8,16H,2-4,9-13H2,1H3,(H2,22,26)(H2,23,30)(H2,24,25,31)/t16-/m0/s1
InChIKeyRHHCNVQAQCKNLL-INIZCTEOSA-N
XLogP0.93
TPSA178.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254312
pentyl 3-[[(3S)-1-[4-[N'-(dimethylcarbamoyloxy)carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254046
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
butyl 3-[[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358250
[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
CID 15516866
methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57203886
acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 159674811
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 149149567
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
[[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
CID 57051253

Frequently Asked Questions

What is the IUPAC name of pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 173254289) is pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is CCCCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(N)=O)cc2)C1=O.
What is the InChIKey of pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is RHHCNVQAQCKNLL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N6O6/c1-2-3-4-13-32-17(28)9-11-24-21(31)25-16-10-12-27(19(16)29)15-7-5-14(6-8-15)18(22)26-33-20(23)30/h5-8,16H,2-4,9-13H2,1H3,(H2,22,26)(H2,23,30)(H2,24,25,31)/t16-/m0/s1.
What are the key properties of pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 462.51 g/mol, XLogP of 0.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 173254289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).