methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate

C34H41N5O8S — CID 71526089

IUPACmethyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate
SMILESCOC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1
InChIInChI=1S/C34H41N5O8S/c1-34(2,3)27-21-28(38-47-27)37-32(42)25-12-10-11-23(19-25)15-16-24-20-26(22-36-31(24)35)33(43)39-48(44,17-8-6-13-29(40)45-4)18-9-7-14-30(41)46-5/h10-12,19-22H,6-9,13-14,17-18H2,1-5H3,(H2,35,36)(H,37,38,42)
InChIKeySCZORVUQINMWJE-UHFFFAOYSA-N
MW679.80 g/mol
LogP4.90
Rot. Bonds13

About methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate

methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate (PubChem CID 71526089) has the molecular formula C34H41N5O8S and a molecular weight of 679.80 g/mol. Its IUPAC name is methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate
PubChem CID71526089
Molecular FormulaC34H41N5O8S
Molecular Weight679.80 g/mol
Exact Mass679.27
IUPAC Namemethyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate
SMILESCOC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1
InChIInChI=1S/C34H41N5O8S/c1-34(2,3)27-21-28(38-47-27)37-32(42)25-12-10-11-23(19-25)15-16-24-20-26(22-36-31(24)35)33(43)39-48(44,17-8-6-13-29(40)45-4)18-9-7-14-30(41)46-5/h10-12,19-22H,6-9,13-14,17-18H2,1-5H3,(H2,35,36)(H,37,38,42)
InChIKeySCZORVUQINMWJE-UHFFFAOYSA-N
XLogP4.90
TPSA193.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?
The IUPAC name of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate (CID 71526089) is methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate.
What is the SMILES notation for methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?
The canonical SMILES for methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate is COC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1.
What is the InChIKey of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?
The InChIKey is SCZORVUQINMWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O8S/c1-34(2,3)27-21-28(38-47-27)37-32(42)25-12-10-11-23(19-25)15-16-24-20-26(22-36-31(24)35)33(43)39-48(44,17-8-6-13-29(40)45-4)18-9-7-14-30(41)46-5/h10-12,19-22H,6-9,13-14,17-18H2,1-5H3,(H2,35,36)(H,37,38,42).
What are the key properties of methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?
methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate has a molecular weight of 679.80 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate is sourced from PubChem (CID 71526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).