methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C34H35N3O7S — CID 4998881

About methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 4998881) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 4998881
• Molecular Formula: C34H35N3O7S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.22
• IUPAC Name: methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H35N3O7S/c1-42-32(39)29(18-23-8-3-2-4-9-23)36-34(40)35-27-11-7-10-26(19-27)33-43-28(22-45-31-12-5-6-17-37(31)41)20-30(44-33)25-15-13-24(21-38)14-16-25/h2-17,19,28-30,33,38H,18,20-22H2,1H3,(H2,35,36,40)
• InChIKey: OZXVFNRBCCLPJA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 4998881) is methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is OZXVFNRBCCLPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-42-32(39)29(18-23-8-3-2-4-9-23)36-34(40)35-27-11-7-10-26(19-27)33-43-28(22-45-31-12-5-6-17-37(31)41)20-30(44-33)25-15-13-24(21-38)14-16-25/h2-17,19,28-30,33,38H,18,20-22H2,1H3,(H2,35,36,40).

What are the key properties of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 629.74 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 4998881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).