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

C25H29N3O6 — CID 57031882

IUPACpropan-2-yl 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)OC(C)C)C(=O)N3)cc2)cc1
InChIInChI=1S/C25H29N3O6/c1-15(2)34-22(29)13-19-12-20(27-24(19)30)14-33-21-10-8-17(9-11-21)16-4-6-18(7-5-16)23(26)28-25(31)32-3/h4-11,15,19-20H,12-14H2,1-3H3,(H,27,30)(H2,26,28,31)/t19-,20-/m0/s1
InChIKeyLUDFZWPJJGVMTR-PMACEKPBSA-N
MW467.52 g/mol
LogP3.05
Rot. Bonds8

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

propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 57031882) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID57031882
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Namepropan-2-yl 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)OC(C)C)C(=O)N3)cc2)cc1
InChIInChI=1S/C25H29N3O6/c1-15(2)34-22(29)13-19-12-20(27-24(19)30)14-33-21-10-8-17(9-11-21)16-4-6-18(7-5-16)23(26)28-25(31)32-3/h4-11,15,19-20H,12-14H2,1-3H3,(H,27,30)(H2,26,28,31)/t19-,20-/m0/s1
InChIKeyLUDFZWPJJGVMTR-PMACEKPBSA-N
XLogP3.05
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.05
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 propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 57031882) is propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 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)OC(C)C)C(=O)N3)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is LUDFZWPJJGVMTR-PMACEKPBSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-15(2)34-22(29)13-19-12-20(27-24(19)30)14-33-21-10-8-17(9-11-21)16-4-6-18(7-5-16)23(26)28-25(31)32-3/h4-11,15,19-20H,12-14H2,1-3H3,(H,27,30)(H2,26,28,31)/t19-,20-/m0/s1.
What are the key properties of propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 467.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 57031882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).