tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate

C28H35N3O6S — CID 53342682

IUPACtert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate
SMILESCOC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(SCCCCC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C28H35N3O6S/c1-28(2,3)37-26(32)12-8-9-19-38-23-15-13-22(14-16-23)30-18-17-25(29-30)36-20-21-10-6-7-11-24(21)31(35-5)27(33)34-4/h6-7,10-11,13-18H,8-9,12,19-20H2,1-5H3
InChIKeyRBBPTKFKLKLZIO-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.19
Rot. Bonds12

About tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate

tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate (PubChem CID 53342682) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate
PubChem CID53342682
Molecular FormulaC28H35N3O6S
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC Nametert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate
SMILESCOC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(SCCCCC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C28H35N3O6S/c1-28(2,3)37-26(32)12-8-9-19-38-23-15-13-22(14-16-23)30-18-17-25(29-30)36-20-21-10-6-7-11-24(21)31(35-5)27(33)34-4/h6-7,10-11,13-18H,8-9,12,19-20H2,1-5H3
InChIKeyRBBPTKFKLKLZIO-UHFFFAOYSA-N
XLogP6.19
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate?
The IUPAC name of tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate (CID 53342682) is tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate.
What is the SMILES notation for tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate?
The canonical SMILES for tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate is COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(SCCCCC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate?
The InChIKey is RBBPTKFKLKLZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-28(2,3)37-26(32)12-8-9-19-38-23-15-13-22(14-16-23)30-18-17-25(29-30)36-20-21-10-6-7-11-24(21)31(35-5)27(33)34-4/h6-7,10-11,13-18H,8-9,12,19-20H2,1-5H3.
What are the key properties of tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate?
tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate has a molecular weight of 541.67 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate is sourced from PubChem (CID 53342682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).