methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate

C29H33N5O6S — CID 123255467

IUPACmethyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate
SMILESCOC(=O)CCCC=S(C)(=O)NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1
InChIInChI=1S/C29H33N5O6S/c1-29(2,3)23-17-24(33-40-23)32-27(36)21-10-8-9-19(15-21)12-13-20-16-22(18-31-26(20)30)28(37)34-41(5,38)14-7-6-11-25(35)39-4/h8-10,14-18H,6-7,11H2,1-5H3,(H2,30,31)(H,32,33,36)(H,34,37,38)
InChIKeyLHGZRZJJGQJABN-UHFFFAOYSA-N
MW579.68 g/mol
LogP3.31
Rot. Bonds8

About methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate

methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate (PubChem CID 123255467) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate
PubChem CID123255467
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Namemethyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate
SMILESCOC(=O)CCCC=S(C)(=O)NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1
InChIInChI=1S/C29H33N5O6S/c1-29(2,3)23-17-24(33-40-23)32-27(36)21-10-8-9-19(15-21)12-13-20-16-22(18-31-26(20)30)28(37)34-41(5,38)14-7-6-11-25(35)39-4/h8-10,14-18H,6-7,11H2,1-5H3,(H2,30,31)(H,32,33,36)(H,34,37,38)
InChIKeyLHGZRZJJGQJABN-UHFFFAOYSA-N
XLogP3.31
TPSA166.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate?
The IUPAC name of methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate (CID 123255467) is methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate.
What is the SMILES notation for methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate?
The canonical SMILES for methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate is COC(=O)CCCC=S(C)(=O)NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cc(C(C)(C)C)on3)c2)c1.
What is the InChIKey of methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate?
The InChIKey is LHGZRZJJGQJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-29(2,3)23-17-24(33-40-23)32-27(36)21-10-8-9-19(15-21)12-13-20-16-22(18-31-26(20)30)28(37)34-41(5,38)14-7-6-11-25(35)39-4/h8-10,14-18H,6-7,11H2,1-5H3,(H2,30,31)(H,32,33,36)(H,34,37,38).
What are the key properties of methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate?
methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate has a molecular weight of 579.68 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]pentanoate is sourced from PubChem (CID 123255467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).