cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

C28H33N3O6 — CID 57060953

IUPACcyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC4CCCCC4)C(=O)N3)cc2)cc1
InChIInChI=1S/C28H33N3O6/c1-35-28(34)31-26(29)20-9-7-18(8-10-20)19-11-13-23(14-12-19)36-17-22-15-21(27(33)30-22)16-25(32)37-24-5-3-2-4-6-24/h7-14,21-22,24H,2-6,15-17H2,1H3,(H,30,33)(H2,29,31,34)/t21-,22-/m0/s1
InChIKeyDUXYISXPZVQVSO-VXKWHMMOSA-N
MW507.59 g/mol
LogP3.97
Rot. Bonds8

About cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 57060953) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID57060953
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Namecyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC4CCCCC4)C(=O)N3)cc2)cc1
InChIInChI=1S/C28H33N3O6/c1-35-28(34)31-26(29)20-9-7-18(8-10-20)19-11-13-23(14-12-19)36-17-22-15-21(27(33)30-22)16-25(32)37-24-5-3-2-4-6-24/h7-14,21-22,24H,2-6,15-17H2,1H3,(H,30,33)(H2,29,31,34)/t21-,22-/m0/s1
InChIKeyDUXYISXPZVQVSO-VXKWHMMOSA-N
XLogP3.97
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 57060953) is cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is COC(=O)N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC4CCCCC4)C(=O)N3)cc2)cc1.
What is the InChIKey of cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is DUXYISXPZVQVSO-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-35-28(34)31-26(29)20-9-7-18(8-10-20)19-11-13-23(14-12-19)36-17-22-15-21(27(33)30-22)16-25(32)37-24-5-3-2-4-6-24/h7-14,21-22,24H,2-6,15-17H2,1H3,(H,30,33)(H2,29,31,34)/t21-,22-/m0/s1.
What are the key properties of cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 507.59 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 57060953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).