[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate

C22H31N7O6 — CID 15516866

IUPAC[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
SMILESCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(/C(N)=N/OC(=O)N3CCN(C)CC3)cc2)C1=O
InChIInChI=1S/C22H31N7O6/c1-27-11-13-28(14-12-27)22(33)35-26-19(23)15-3-5-16(6-4-15)29-10-8-17(20(29)31)25-21(32)24-9-7-18(30)34-2/h3-6,17H,7-14H2,1-2H3,(H2,23,26)(H2,24,25,32)/t17-/m0/s1
InChIKeyGYHMXUAVHHHFRH-KRWDZBQOSA-N
MW489.53 g/mol
LogP-0.34
Rot. Bonds7

About [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate

[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate (PubChem CID 15516866) has the molecular formula C22H31N7O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
PubChem CID15516866
Molecular FormulaC22H31N7O6
Molecular Weight489.53 g/mol
Exact Mass489.23
IUPAC Name[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
SMILESCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(/C(N)=N/OC(=O)N3CCN(C)CC3)cc2)C1=O
InChIInChI=1S/C22H31N7O6/c1-27-11-13-28(14-12-27)22(33)35-26-19(23)15-3-5-16(6-4-15)29-10-8-17(20(29)31)25-21(32)24-9-7-18(30)34-2/h3-6,17H,7-14H2,1-2H3,(H2,23,26)(H2,24,25,32)/t17-/m0/s1
InChIKeyGYHMXUAVHHHFRH-KRWDZBQOSA-N
XLogP-0.34
TPSA158.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57203886
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
[[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
butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254312
pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254289
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
pentyl 3-[[(3S)-1-[4-[N'-(dimethylcarbamoyloxy)carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254046
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
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189
[3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride
CID 70097795

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate (CID 15516866) is [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate is COC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(/C(N)=N/OC(=O)N3CCN(C)CC3)cc2)C1=O.
What is the InChIKey of [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The InChIKey is GYHMXUAVHHHFRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N7O6/c1-27-11-13-28(14-12-27)22(33)35-26-19(23)15-3-5-16(6-4-15)29-10-8-17(20(29)31)25-21(32)24-9-7-18(30)34-2/h3-6,17H,7-14H2,1-2H3,(H2,23,26)(H2,24,25,32)/t17-/m0/s1.
What are the key properties of [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
[(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate has a molecular weight of 489.53 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[(3S)-3-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-oxopyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 15516866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).