methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

C28H28N4O6 — CID 56992024

IUPACmethyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NC(=O)OCc4ccccc4)cn3)cc2)NC1=O
InChIInChI=1S/C28H28N4O6/c1-36-25(33)14-21-13-22(31-27(21)34)17-37-23-10-7-19(8-11-23)24-12-9-20(15-30-24)26(29)32-28(35)38-16-18-5-3-2-4-6-18/h2-12,15,21-22H,13-14,16-17H2,1H3,(H,31,34)(H2,29,32,35)/t21-,22-/m0/s1
InChIKeyDJLGXTIHCBPTGS-VXKWHMMOSA-N
MW516.55 g/mol
LogP3.24
Rot. Bonds9

About methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (PubChem CID 56992024) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
PubChem CID56992024
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Namemethyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NC(=O)OCc4ccccc4)cn3)cc2)NC1=O
InChIInChI=1S/C28H28N4O6/c1-36-25(33)14-21-13-22(31-27(21)34)17-37-23-10-7-19(8-11-23)24-12-9-20(15-30-24)26(29)32-28(35)38-16-18-5-3-2-4-6-18/h2-12,15,21-22H,13-14,16-17H2,1H3,(H,31,34)(H2,29,32,35)/t21-,22-/m0/s1
InChIKeyDJLGXTIHCBPTGS-VXKWHMMOSA-N
XLogP3.24
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (CID 56992024) is methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NC(=O)OCc4ccccc4)cn3)cc2)NC1=O.
What is the InChIKey of methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The InChIKey is DJLGXTIHCBPTGS-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-36-25(33)14-21-13-22(31-27(21)34)17-37-23-10-7-19(8-11-23)24-12-9-20(15-30-24)26(29)32-28(35)38-16-18-5-3-2-4-6-18/h2-12,15,21-22H,13-14,16-17H2,1H3,(H,31,34)(H2,29,32,35)/t21-,22-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate has a molecular weight of 516.55 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 56992024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).