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

C20H28N6O6 — CID 173254312

IUPACbutyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(N)=O)cc2)C1=O
InChIInChI=1S/C20H28N6O6/c1-2-3-12-31-16(27)8-10-23-20(30)24-15-9-11-26(18(15)28)14-6-4-13(5-7-14)17(21)25-32-19(22)29/h4-7,15H,2-3,8-12H2,1H3,(H2,21,25)(H2,22,29)(H2,23,24,30)/t15-/m0/s1
InChIKeyXINWNTARKUBDAF-HNNXBMFYSA-N
MW448.48 g/mol
LogP0.54
Rot. Bonds10

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

butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 173254312) has the molecular formula C20H28N6O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namebutyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID173254312
Molecular FormulaC20H28N6O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Namebutyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(N)=O)cc2)C1=O
InChIInChI=1S/C20H28N6O6/c1-2-3-12-31-16(27)8-10-23-20(30)24-15-9-11-26(18(15)28)14-6-4-13(5-7-14)17(21)25-32-19(22)29/h4-7,15H,2-3,8-12H2,1H3,(H2,21,25)(H2,22,29)(H2,23,24,30)/t15-/m0/s1
InChIKeyXINWNTARKUBDAF-HNNXBMFYSA-N
XLogP0.54
TPSA178.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 173254312) is butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is CCCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(N)=O)cc2)C1=O.
What is the InChIKey of butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is XINWNTARKUBDAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N6O6/c1-2-3-12-31-16(27)8-10-23-20(30)24-15-9-11-26(18(15)28)14-6-4-13(5-7-14)17(21)25-32-19(22)29/h4-7,15H,2-3,8-12H2,1H3,(H2,21,25)(H2,22,29)(H2,23,24,30)/t15-/m0/s1.
What are the key properties of butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 448.48 g/mol, XLogP of 0.54, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 173254312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).